acetyl chloride;4-amino-2,6-dichlorophenol;bis(tert-butyl N-[3-[4-[N-acetyl-3,5-dichloro-4-(3-chloropropoxy)anilino]phenoxy]-2-oxopropyl]-N-methylsulfonylcarbamate);tert-butyl N-[2-(chloromethyl)prop-2-enyl]-N-methylsulfonylcarbamate;tert-butyl N-[2-[[4-[[3,5-dichloro-4-(3-chloropropoxy)phenyl]methyl]phenoxy]methyl]prop-2-enyl]-N-methylsulfonylcarbamate;1-chloro-3-iodopropane;3,5-dichloro-4-(3-chloropropoxy)aniline;4-[[3,5-dichloro-4-(3-chloropropoxy)phenyl]methyl]phenol;4-iodophenol

C130H156Cl20I2N8O32S4 — CID 161489503

IUPACacetyl chloride;4-amino-2,6-dichlorophenol;bis(tert-butyl N-[3-[4-[N-acetyl-3,5-dichloro-4-(3-chloropropoxy)anilino]phenoxy]-2-oxopropyl]-N-methylsulfonylcarbamate);tert-butyl N-[2-(chloromethyl)prop-2-enyl]-N-methylsulfonylcarbamate;tert-butyl N-[2-[[4-[[3,5-dichloro-4-(3-chloropropoxy)phenyl]methyl]phenoxy]methyl]prop-2-enyl]-N-methylsulfonylcarbamate;1-chloro-3-iodopropane;3,5-dichloro-4-(3-chloropropoxy)aniline;4-[[3,5-dichloro-4-(3-chloropropoxy)phenyl]methyl]phenol;4-iodophenol
SMILESC=C(CCl)CN(C(=O)OC(C)(C)C)S(C)(=O)=O.C=C(COc1ccc(Cc2cc(Cl)c(OCCCCl)c(Cl)c2)cc1)CN(C(=O)OC(C)(C)C)S(C)(=O)=O.CC(=O)Cl.CC(=O)N(c1ccc(OCC(=O)CN(C(=O)OC(C)(C)C)S(C)(=O)=O)cc1)c1cc(Cl)c(OCCCCl)c(Cl)c1.CC(=O)N(c1ccc(OCC(=O)CN(C(=O)OC(C)(C)C)S(C)(=O)=O)cc1)c1cc(Cl)c(OCCCCl)c(Cl)c1.ClCCCI.Nc1cc(Cl)c(O)c(Cl)c1.Nc1cc(Cl)c(OCCCCl)c(Cl)c1.Oc1ccc(Cc2cc(Cl)c(OCCCCl)c(Cl)c2)cc1.Oc1ccc(I)cc1
InChIInChI=1S/2C26H31Cl3N2O8S.C26H32Cl3NO6S.C16H15Cl3O2.C10H18ClNO4S.C9H10Cl3NO.C6H5Cl2NO.C6H5IO.C3H6ClI.C2H3ClO/c2*1-17(32)31(19-13-22(28)24(23(29)14-19)37-12-6-11-27)18-7-9-21(10-8-18)38-16-20(33)15-30(40(5,35)36)25(34)39-26(2,3)4;1-18(16-30(37(5,32)33)25(31)36-26(2,3)4)17-35-21-9-7-19(8-10-21)13-20-14-22(28)24(23(29)15-20)34-12-6-11-27;17-6-1-7-21-16-14(18)9-12(10-15(16)19)8-11-2-4-13(20)5-3-11;1-8(6-11)7-12(17(5,14)15)9(13)16-10(2,3)4;10-2-1-3-14-9-7(11)4-6(13)5-8(9)12;7-4-1-3(9)2-5(8)6(4)10;7-5-1-3-6(8)4-2-5;4-2-1-3-5;1-2(3)4/h2*7-10,13-14H,6,11-12,15-16H2,1-5H3;7-10,14-15H,1,6,11-13,16-17H2,2-5H3;2-5,9-10,20H,1,6-8H2;1,6-7H2,2-5H3;4-5H,1-3,13H2;1-2,10H,9H2;1-4,8H;1-3H2;1H3
InChIKeyWFKMNQWJIULXTB-UHFFFAOYSA-N
MW3433.84 g/mol
LogP36.34
Rot. Bonds52

About acetyl chloride;4-amino-2,6-dichlorophenol;bis(tert-butyl N-[3-[4-[N-acetyl-3,5-dichloro-4-(3-chloropropoxy)anilino]phenoxy]-2-oxopropyl]-N-methylsulfonylcarbamate);tert-butyl N-[2-(chloromethyl)prop-2-enyl]-N-methylsulfonylcarbamate;tert-butyl N-[2-[[4-[[3,5-dichloro-4-(3-chloropropoxy)phenyl]methyl]phenoxy]methyl]prop-2-enyl]-N-methylsulfonylcarbamate;1-chloro-3-iodopropane;3,5-dichloro-4-(3-chloropropoxy)aniline;4-[[3,5-dichloro-4-(3-chloropropoxy)phenyl]methyl]phenol;4-iodophenol

acetyl chloride;4-amino-2,6-dichlorophenol;bis(tert-butyl N-[3-[4-[N-acetyl-3,5-dichloro-4-(3-chloropropoxy)anilino]phenoxy]-2-oxopropyl]-N-methylsulfonylcarbamate);tert-butyl N-[2-(chloromethyl)prop-2-enyl]-N-methylsulfonylcarbamate;tert-butyl N-[2-[[4-[[3,5-dichloro-4-(3-chloropropoxy)phenyl]methyl]phenoxy]methyl]prop-2-enyl]-N-methylsulfonylcarbamate;1-chloro-3-iodopropane;3,5-dichloro-4-(3-chloropropoxy)aniline;4-[[3,5-dichloro-4-(3-chloropropoxy)phenyl]methyl]phenol;4-iodophenol (PubChem CID 161489503) has the molecular formula C130H156Cl20I2N8O32S4 and a molecular weight of 3433.84 g/mol. Its IUPAC name is acetyl chloride;4-amino-2,6-dichlorophenol;bis(tert-butyl N-[3-[4-[N-acetyl-3,5-dichloro-4-(3-chloropropoxy)anilino]phenoxy]-2-oxopropyl]-N-methylsulfonylcarbamate);tert-butyl N-[2-(chloromethyl)prop-2-enyl]-N-methylsulfonylcarbamate;tert-butyl N-[2-[[4-[[3,5-dichloro-4-(3-chloropropoxy)phenyl]methyl]phenoxy]methyl]prop-2-enyl]-N-methylsulfonylcarbamate;1-chloro-3-iodopropane;3,5-dichloro-4-(3-chloropropoxy)aniline;4-[[3,5-dichloro-4-(3-chloropropoxy)phenyl]methyl]phenol;4-iodophenol.

Molecular Properties

Compound Nameacetyl chloride;4-amino-2,6-dichlorophenol;bis(tert-butyl N-[3-[4-[N-acetyl-3,5-dichloro-4-(3-chloropropoxy)anilino]phenoxy]-2-oxopropyl]-N-methylsulfonylcarbamate);tert-butyl N-[2-(chloromethyl)prop-2-enyl]-N-methylsulfonylcarbamate;tert-butyl N-[2-[[4-[[3,5-dichloro-4-(3-chloropropoxy)phenyl]methyl]phenoxy]methyl]prop-2-enyl]-N-methylsulfonylcarbamate;1-chloro-3-iodopropane;3,5-dichloro-4-(3-chloropropoxy)aniline;4-[[3,5-dichloro-4-(3-chloropropoxy)phenyl]methyl]phenol;4-iodophenol
PubChem CID161489503
Molecular FormulaC130H156Cl20I2N8O32S4
Molecular Weight3433.84 g/mol
Exact Mass3422.16
IUPAC Nameacetyl chloride;4-amino-2,6-dichlorophenol;bis(tert-butyl N-[3-[4-[N-acetyl-3,5-dichloro-4-(3-chloropropoxy)anilino]phenoxy]-2-oxopropyl]-N-methylsulfonylcarbamate);tert-butyl N-[2-(chloromethyl)prop-2-enyl]-N-methylsulfonylcarbamate;tert-butyl N-[2-[[4-[[3,5-dichloro-4-(3-chloropropoxy)phenyl]methyl]phenoxy]methyl]prop-2-enyl]-N-methylsulfonylcarbamate;1-chloro-3-iodopropane;3,5-dichloro-4-(3-chloropropoxy)aniline;4-[[3,5-dichloro-4-(3-chloropropoxy)phenyl]methyl]phenol;4-iodophenol
SMILESC=C(CCl)CN(C(=O)OC(C)(C)C)S(C)(=O)=O.C=C(COc1ccc(Cc2cc(Cl)c(OCCCCl)c(Cl)c2)cc1)CN(C(=O)OC(C)(C)C)S(C)(=O)=O.CC(=O)Cl.CC(=O)N(c1ccc(OCC(=O)CN(C(=O)OC(C)(C)C)S(C)(=O)=O)cc1)c1cc(Cl)c(OCCCCl)c(Cl)c1.CC(=O)N(c1ccc(OCC(=O)CN(C(=O)OC(C)(C)C)S(C)(=O)=O)cc1)c1cc(Cl)c(OCCCCl)c(Cl)c1.ClCCCI.Nc1cc(Cl)c(O)c(Cl)c1.Nc1cc(Cl)c(OCCCCl)c(Cl)c1.Oc1ccc(Cc2cc(Cl)c(OCCCCl)c(Cl)c2)cc1.Oc1ccc(I)cc1
InChIInChI=1S/2C26H31Cl3N2O8S.C26H32Cl3NO6S.C16H15Cl3O2.C10H18ClNO4S.C9H10Cl3NO.C6H5Cl2NO.C6H5IO.C3H6ClI.C2H3ClO/c2*1-17(32)31(19-13-22(28)24(23(29)14-19)37-12-6-11-27)18-7-9-21(10-8-18)38-16-20(33)15-30(40(5,35)36)25(34)39-26(2,3)4;1-18(16-30(37(5,32)33)25(31)36-26(2,3)4)17-35-21-9-7-19(8-10-21)13-20-14-22(28)24(23(29)15-20)34-12-6-11-27;17-6-1-7-21-16-14(18)9-12(10-15(16)19)8-11-2-4-13(20)5-3-11;1-8(6-11)7-12(17(5,14)15)9(13)16-10(2,3)4;10-2-1-3-14-9-7(11)4-6(13)5-8(9)12;7-4-1-3(9)2-5(8)6(4)10;7-5-1-3-6(8)4-2-5;4-2-1-3-5;1-2(3)4/h2*7-10,13-14H,6,11-12,15-16H2,1-5H3;7-10,14-15H,1,6,11-13,16-17H2,2-5H3;2-5,9-10,20H,1,6-8H2;1,6-7H2,2-5H3;4-5H,1-3,13H2;1-2,10H,9H2;1-4,8H;1-3H2;1H3
InChIKeyWFKMNQWJIULXTB-UHFFFAOYSA-N
XLogP36.34
TPSA533.12 Ų
H-Bond Donors5
H-Bond Acceptors34
Rotatable Bonds52
Heavy Atoms196
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003433.84
LogP ≤ 536.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze acetyl chloride;4-amino-2,6-dichlorophenol;bis(tert-butyl N-[3-[4-[N-acetyl-3,5-dichloro-4-(3-chloropropoxy)anilino]phenoxy]-2-oxopropyl]-N-methylsulfonylcarbamate);tert-butyl N-[2-(chloromethyl)prop-2-enyl]-N-methylsulfonylcarbamate;tert-butyl N-[2-[[4-[[3,5-dichloro-4-(3-chloropropoxy)phenyl]methyl]phenoxy]methyl]prop-2-enyl]-N-methylsulfonylcarbamate;1-chloro-3-iodopropane;3,5-dichloro-4-(3-chloropropoxy)aniline;4-[[3,5-dichloro-4-(3-chloropropoxy)phenyl]methyl]phenol;4-iodophenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetyl chloride;4-amino-2,6-dichlorophenol;bis(tert-butyl N-[3-[4-[N-acetyl-3,5-dichloro-4-(3-chloropropoxy)anilino]phenoxy]-2-oxopropyl]-N-methylsulfonylcarbamate);tert-butyl N-[2-(chloromethyl)prop-2-enyl]-N-methylsulfonylcarbamate;tert-butyl N-[2-[[4-[[3,5-dichloro-4-(3-chloropropoxy)phenyl]methyl]phenoxy]methyl]prop-2-enyl]-N-methylsulfonylcarbamate;1-chloro-3-iodopropane;3,5-dichloro-4-(3-chloropropoxy)aniline;4-[[3,5-dichloro-4-(3-chloropropoxy)phenyl]methyl]phenol;4-iodophenol?
The IUPAC name of acetyl chloride;4-amino-2,6-dichlorophenol;bis(tert-butyl N-[3-[4-[N-acetyl-3,5-dichloro-4-(3-chloropropoxy)anilino]phenoxy]-2-oxopropyl]-N-methylsulfonylcarbamate);tert-butyl N-[2-(chloromethyl)prop-2-enyl]-N-methylsulfonylcarbamate;tert-butyl N-[2-[[4-[[3,5-dichloro-4-(3-chloropropoxy)phenyl]methyl]phenoxy]methyl]prop-2-enyl]-N-methylsulfonylcarbamate;1-chloro-3-iodopropane;3,5-dichloro-4-(3-chloropropoxy)aniline;4-[[3,5-dichloro-4-(3-chloropropoxy)phenyl]methyl]phenol;4-iodophenol (CID 161489503) is acetyl chloride;4-amino-2,6-dichlorophenol;bis(tert-butyl N-[3-[4-[N-acetyl-3,5-dichloro-4-(3-chloropropoxy)anilino]phenoxy]-2-oxopropyl]-N-methylsulfonylcarbamate);tert-butyl N-[2-(chloromethyl)prop-2-enyl]-N-methylsulfonylcarbamate;tert-butyl N-[2-[[4-[[3,5-dichloro-4-(3-chloropropoxy)phenyl]methyl]phenoxy]methyl]prop-2-enyl]-N-methylsulfonylcarbamate;1-chloro-3-iodopropane;3,5-dichloro-4-(3-chloropropoxy)aniline;4-[[3,5-dichloro-4-(3-chloropropoxy)phenyl]methyl]phenol;4-iodophenol.
What is the SMILES notation for acetyl chloride;4-amino-2,6-dichlorophenol;bis(tert-butyl N-[3-[4-[N-acetyl-3,5-dichloro-4-(3-chloropropoxy)anilino]phenoxy]-2-oxopropyl]-N-methylsulfonylcarbamate);tert-butyl N-[2-(chloromethyl)prop-2-enyl]-N-methylsulfonylcarbamate;tert-butyl N-[2-[[4-[[3,5-dichloro-4-(3-chloropropoxy)phenyl]methyl]phenoxy]methyl]prop-2-enyl]-N-methylsulfonylcarbamate;1-chloro-3-iodopropane;3,5-dichloro-4-(3-chloropropoxy)aniline;4-[[3,5-dichloro-4-(3-chloropropoxy)phenyl]methyl]phenol;4-iodophenol?
The canonical SMILES for acetyl chloride;4-amino-2,6-dichlorophenol;bis(tert-butyl N-[3-[4-[N-acetyl-3,5-dichloro-4-(3-chloropropoxy)anilino]phenoxy]-2-oxopropyl]-N-methylsulfonylcarbamate);tert-butyl N-[2-(chloromethyl)prop-2-enyl]-N-methylsulfonylcarbamate;tert-butyl N-[2-[[4-[[3,5-dichloro-4-(3-chloropropoxy)phenyl]methyl]phenoxy]methyl]prop-2-enyl]-N-methylsulfonylcarbamate;1-chloro-3-iodopropane;3,5-dichloro-4-(3-chloropropoxy)aniline;4-[[3,5-dichloro-4-(3-chloropropoxy)phenyl]methyl]phenol;4-iodophenol is C=C(CCl)CN(C(=O)OC(C)(C)C)S(C)(=O)=O.C=C(COc1ccc(Cc2cc(Cl)c(OCCCCl)c(Cl)c2)cc1)CN(C(=O)OC(C)(C)C)S(C)(=O)=O.CC(=O)Cl.CC(=O)N(c1ccc(OCC(=O)CN(C(=O)OC(C)(C)C)S(C)(=O)=O)cc1)c1cc(Cl)c(OCCCCl)c(Cl)c1.CC(=O)N(c1ccc(OCC(=O)CN(C(=O)OC(C)(C)C)S(C)(=O)=O)cc1)c1cc(Cl)c(OCCCCl)c(Cl)c1.ClCCCI.Nc1cc(Cl)c(O)c(Cl)c1.Nc1cc(Cl)c(OCCCCl)c(Cl)c1.Oc1ccc(Cc2cc(Cl)c(OCCCCl)c(Cl)c2)cc1.Oc1ccc(I)cc1.
What is the InChIKey of acetyl chloride;4-amino-2,6-dichlorophenol;bis(tert-butyl N-[3-[4-[N-acetyl-3,5-dichloro-4-(3-chloropropoxy)anilino]phenoxy]-2-oxopropyl]-N-methylsulfonylcarbamate);tert-butyl N-[2-(chloromethyl)prop-2-enyl]-N-methylsulfonylcarbamate;tert-butyl N-[2-[[4-[[3,5-dichloro-4-(3-chloropropoxy)phenyl]methyl]phenoxy]methyl]prop-2-enyl]-N-methylsulfonylcarbamate;1-chloro-3-iodopropane;3,5-dichloro-4-(3-chloropropoxy)aniline;4-[[3,5-dichloro-4-(3-chloropropoxy)phenyl]methyl]phenol;4-iodophenol?
The InChIKey is WFKMNQWJIULXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H31Cl3N2O8S.C26H32Cl3NO6S.C16H15Cl3O2.C10H18ClNO4S.C9H10Cl3NO.C6H5Cl2NO.C6H5IO.C3H6ClI.C2H3ClO/c2*1-17(32)31(19-13-22(28)24(23(29)14-19)37-12-6-11-27)18-7-9-21(10-8-18)38-16-20(33)15-30(40(5,35)36)25(34)39-26(2,3)4;1-18(16-30(37(5,32)33)25(31)36-26(2,3)4)17-35-21-9-7-19(8-10-21)13-20-14-22(28)24(23(29)15-20)34-12-6-11-27;17-6-1-7-21-16-14(18)9-12(10-15(16)19)8-11-2-4-13(20)5-3-11;1-8(6-11)7-12(17(5,14)15)9(13)16-10(2,3)4;10-2-1-3-14-9-7(11)4-6(13)5-8(9)12;7-4-1-3(9)2-5(8)6(4)10;7-5-1-3-6(8)4-2-5;4-2-1-3-5;1-2(3)4/h2*7-10,13-14H,6,11-12,15-16H2,1-5H3;7-10,14-15H,1,6,11-13,16-17H2,2-5H3;2-5,9-10,20H,1,6-8H2;1,6-7H2,2-5H3;4-5H,1-3,13H2;1-2,10H,9H2;1-4,8H;1-3H2;1H3.
What are the key properties of acetyl chloride;4-amino-2,6-dichlorophenol;bis(tert-butyl N-[3-[4-[N-acetyl-3,5-dichloro-4-(3-chloropropoxy)anilino]phenoxy]-2-oxopropyl]-N-methylsulfonylcarbamate);tert-butyl N-[2-(chloromethyl)prop-2-enyl]-N-methylsulfonylcarbamate;tert-butyl N-[2-[[4-[[3,5-dichloro-4-(3-chloropropoxy)phenyl]methyl]phenoxy]methyl]prop-2-enyl]-N-methylsulfonylcarbamate;1-chloro-3-iodopropane;3,5-dichloro-4-(3-chloropropoxy)aniline;4-[[3,5-dichloro-4-(3-chloropropoxy)phenyl]methyl]phenol;4-iodophenol?
acetyl chloride;4-amino-2,6-dichlorophenol;bis(tert-butyl N-[3-[4-[N-acetyl-3,5-dichloro-4-(3-chloropropoxy)anilino]phenoxy]-2-oxopropyl]-N-methylsulfonylcarbamate);tert-butyl N-[2-(chloromethyl)prop-2-enyl]-N-methylsulfonylcarbamate;tert-butyl N-[2-[[4-[[3,5-dichloro-4-(3-chloropropoxy)phenyl]methyl]phenoxy]methyl]prop-2-enyl]-N-methylsulfonylcarbamate;1-chloro-3-iodopropane;3,5-dichloro-4-(3-chloropropoxy)aniline;4-[[3,5-dichloro-4-(3-chloropropoxy)phenyl]methyl]phenol;4-iodophenol has a molecular weight of 3433.84 g/mol, XLogP of 36.34, 52 rotatable bonds, 5 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl chloride;4-amino-2,6-dichlorophenol;bis(tert-butyl N-[3-[4-[N-acetyl-3,5-dichloro-4-(3-chloropropoxy)anilino]phenoxy]-2-oxopropyl]-N-methylsulfonylcarbamate);tert-butyl N-[2-(chloromethyl)prop-2-enyl]-N-methylsulfonylcarbamate;tert-butyl N-[2-[[4-[[3,5-dichloro-4-(3-chloropropoxy)phenyl]methyl]phenoxy]methyl]prop-2-enyl]-N-methylsulfonylcarbamate;1-chloro-3-iodopropane;3,5-dichloro-4-(3-chloropropoxy)aniline;4-[[3,5-dichloro-4-(3-chloropropoxy)phenyl]methyl]phenol;4-iodophenol is sourced from PubChem (CID 161489503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).