carbanide;dichloromethane;ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate;ethyl 2-[2-methyl-4-[2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-enylsulfanyl]phenoxy]acetate;2-methylidenepropane-1,3-diol;2-[2-methyl-4-[2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-enylsulfanyl]phenoxy]acetic acid;4-(trifluoromethoxy)phenol;bis(2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-en-1-ol)

C88H96Cl2F15O23S3- — CID 160572510

IUPACcarbanide;dichloromethane;ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate;ethyl 2-[2-methyl-4-[2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-enylsulfanyl]phenoxy]acetate;2-methylidenepropane-1,3-diol;2-[2-methyl-4-[2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-enylsulfanyl]phenoxy]acetic acid;4-(trifluoromethoxy)phenol;bis(2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-en-1-ol)
SMILESC=C(CO)CO.C=C(CO)COc1ccc(OC(F)(F)F)cc1.C=C(CO)COc1ccc(OC(F)(F)F)cc1.C=C(COc1ccc(OC(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1.C=C(COc1ccc(OC(F)(F)F)cc1)CSc1ccc(OCC(=O)OCC)c(C)c1.CCOC(=O)COc1ccc(S)cc1C.ClCCl.Oc1ccc(OC(F)(F)F)cc1.[CH3-]
InChIInChI=1S/C22H23F3O5S.C20H19F3O5S.2C11H11F3O3.C11H14O3S.C7H5F3O2.C4H8O2.CH2Cl2.CH3/c1-4-27-21(26)13-29-20-10-9-19(11-16(20)3)31-14-15(2)12-28-17-5-7-18(8-6-17)30-22(23,24)25;1-13(10-26-15-3-5-16(6-4-15)28-20(21,22)23)12-29-17-7-8-18(14(2)9-17)27-11-19(24)25;2*1-8(6-15)7-16-9-2-4-10(5-3-9)17-11(12,13)14;1-3-13-11(12)7-14-10-5-4-9(15)6-8(10)2;8-7(9,10)12-6-3-1-5(11)2-4-6;1-4(2-5)3-6;2-1-3;/h5-11H,2,4,12-14H2,1,3H3;3-9H,1,10-12H2,2H3,(H,24,25);2*2-5,15H,1,6-7H2;4-6,15H,3,7H2,1-2H3;1-4,11H;5-6H,1-3H2;1H2;1H3/q;;;;;;;;-1
InChIKeyRASPZWZJQWGZTI-UHFFFAOYSA-N
MW1973.79 g/mol
LogP21.59
Rot. Bonds38

About carbanide;dichloromethane;ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate;ethyl 2-[2-methyl-4-[2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-enylsulfanyl]phenoxy]acetate;2-methylidenepropane-1,3-diol;2-[2-methyl-4-[2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-enylsulfanyl]phenoxy]acetic acid;4-(trifluoromethoxy)phenol;bis(2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-en-1-ol)

carbanide;dichloromethane;ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate;ethyl 2-[2-methyl-4-[2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-enylsulfanyl]phenoxy]acetate;2-methylidenepropane-1,3-diol;2-[2-methyl-4-[2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-enylsulfanyl]phenoxy]acetic acid;4-(trifluoromethoxy)phenol;bis(2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-en-1-ol) (PubChem CID 160572510) has the molecular formula C88H96Cl2F15O23S3- and a molecular weight of 1973.79 g/mol. Its IUPAC name is carbanide;dichloromethane;ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate;ethyl 2-[2-methyl-4-[2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-enylsulfanyl]phenoxy]acetate;2-methylidenepropane-1,3-diol;2-[2-methyl-4-[2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-enylsulfanyl]phenoxy]acetic acid;4-(trifluoromethoxy)phenol;bis(2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-en-1-ol).

Molecular Properties

Compound Namecarbanide;dichloromethane;ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate;ethyl 2-[2-methyl-4-[2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-enylsulfanyl]phenoxy]acetate;2-methylidenepropane-1,3-diol;2-[2-methyl-4-[2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-enylsulfanyl]phenoxy]acetic acid;4-(trifluoromethoxy)phenol;bis(2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-en-1-ol)
PubChem CID160572510
Molecular FormulaC88H96Cl2F15O23S3-
Molecular Weight1973.79 g/mol
Exact Mass1971.46
IUPAC Namecarbanide;dichloromethane;ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate;ethyl 2-[2-methyl-4-[2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-enylsulfanyl]phenoxy]acetate;2-methylidenepropane-1,3-diol;2-[2-methyl-4-[2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-enylsulfanyl]phenoxy]acetic acid;4-(trifluoromethoxy)phenol;bis(2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-en-1-ol)
SMILESC=C(CO)CO.C=C(CO)COc1ccc(OC(F)(F)F)cc1.C=C(CO)COc1ccc(OC(F)(F)F)cc1.C=C(COc1ccc(OC(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1.C=C(COc1ccc(OC(F)(F)F)cc1)CSc1ccc(OCC(=O)OCC)c(C)c1.CCOC(=O)COc1ccc(S)cc1C.ClCCl.Oc1ccc(OC(F)(F)F)cc1.[CH3-]
InChIInChI=1S/C22H23F3O5S.C20H19F3O5S.2C11H11F3O3.C11H14O3S.C7H5F3O2.C4H8O2.CH2Cl2.CH3/c1-4-27-21(26)13-29-20-10-9-19(11-16(20)3)31-14-15(2)12-28-17-5-7-18(8-6-17)30-22(23,24)25;1-13(10-26-15-3-5-16(6-4-15)28-20(21,22)23)12-29-17-7-8-18(14(2)9-17)27-11-19(24)25;2*1-8(6-15)7-16-9-2-4-10(5-3-9)17-11(12,13)14;1-3-13-11(12)7-14-10-5-4-9(15)6-8(10)2;8-7(9,10)12-6-3-1-5(11)2-4-6;1-4(2-5)3-6;2-1-3;/h5-11H,2,4,12-14H2,1,3H3;3-9H,1,10-12H2,2H3,(H,24,25);2*2-5,15H,1,6-7H2;4-6,15H,3,7H2,1-2H3;1-4,11H;5-6H,1-3H2;1H2;1H3/q;;;;;;;;-1
InChIKeyRASPZWZJQWGZTI-UHFFFAOYSA-N
XLogP21.59
TPSA301.81 Ų
H-Bond Donors7
H-Bond Acceptors25
Rotatable Bonds38
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001973.79
LogP ≤ 521.59
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze carbanide;dichloromethane;ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate;ethyl 2-[2-methyl-4-[2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-enylsulfanyl]phenoxy]acetate;2-methylidenepropane-1,3-diol;2-[2-methyl-4-[2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-enylsulfanyl]phenoxy]acetic acid;4-(trifluoromethoxy)phenol;bis(2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-en-1-ol) with MolForge

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Frequently Asked Questions

What is the IUPAC name of carbanide;dichloromethane;ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate;ethyl 2-[2-methyl-4-[2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-enylsulfanyl]phenoxy]acetate;2-methylidenepropane-1,3-diol;2-[2-methyl-4-[2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-enylsulfanyl]phenoxy]acetic acid;4-(trifluoromethoxy)phenol;bis(2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-en-1-ol)?
The IUPAC name of carbanide;dichloromethane;ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate;ethyl 2-[2-methyl-4-[2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-enylsulfanyl]phenoxy]acetate;2-methylidenepropane-1,3-diol;2-[2-methyl-4-[2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-enylsulfanyl]phenoxy]acetic acid;4-(trifluoromethoxy)phenol;bis(2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-en-1-ol) (CID 160572510) is carbanide;dichloromethane;ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate;ethyl 2-[2-methyl-4-[2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-enylsulfanyl]phenoxy]acetate;2-methylidenepropane-1,3-diol;2-[2-methyl-4-[2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-enylsulfanyl]phenoxy]acetic acid;4-(trifluoromethoxy)phenol;bis(2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-en-1-ol).
What is the SMILES notation for carbanide;dichloromethane;ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate;ethyl 2-[2-methyl-4-[2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-enylsulfanyl]phenoxy]acetate;2-methylidenepropane-1,3-diol;2-[2-methyl-4-[2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-enylsulfanyl]phenoxy]acetic acid;4-(trifluoromethoxy)phenol;bis(2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-en-1-ol)?
The canonical SMILES for carbanide;dichloromethane;ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate;ethyl 2-[2-methyl-4-[2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-enylsulfanyl]phenoxy]acetate;2-methylidenepropane-1,3-diol;2-[2-methyl-4-[2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-enylsulfanyl]phenoxy]acetic acid;4-(trifluoromethoxy)phenol;bis(2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-en-1-ol) is C=C(CO)CO.C=C(CO)COc1ccc(OC(F)(F)F)cc1.C=C(CO)COc1ccc(OC(F)(F)F)cc1.C=C(COc1ccc(OC(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1.C=C(COc1ccc(OC(F)(F)F)cc1)CSc1ccc(OCC(=O)OCC)c(C)c1.CCOC(=O)COc1ccc(S)cc1C.ClCCl.Oc1ccc(OC(F)(F)F)cc1.[CH3-].
What is the InChIKey of carbanide;dichloromethane;ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate;ethyl 2-[2-methyl-4-[2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-enylsulfanyl]phenoxy]acetate;2-methylidenepropane-1,3-diol;2-[2-methyl-4-[2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-enylsulfanyl]phenoxy]acetic acid;4-(trifluoromethoxy)phenol;bis(2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-en-1-ol)?
The InChIKey is RASPZWZJQWGZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3O5S.C20H19F3O5S.2C11H11F3O3.C11H14O3S.C7H5F3O2.C4H8O2.CH2Cl2.CH3/c1-4-27-21(26)13-29-20-10-9-19(11-16(20)3)31-14-15(2)12-28-17-5-7-18(8-6-17)30-22(23,24)25;1-13(10-26-15-3-5-16(6-4-15)28-20(21,22)23)12-29-17-7-8-18(14(2)9-17)27-11-19(24)25;2*1-8(6-15)7-16-9-2-4-10(5-3-9)17-11(12,13)14;1-3-13-11(12)7-14-10-5-4-9(15)6-8(10)2;8-7(9,10)12-6-3-1-5(11)2-4-6;1-4(2-5)3-6;2-1-3;/h5-11H,2,4,12-14H2,1,3H3;3-9H,1,10-12H2,2H3,(H,24,25);2*2-5,15H,1,6-7H2;4-6,15H,3,7H2,1-2H3;1-4,11H;5-6H,1-3H2;1H2;1H3/q;;;;;;;;-1.
What are the key properties of carbanide;dichloromethane;ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate;ethyl 2-[2-methyl-4-[2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-enylsulfanyl]phenoxy]acetate;2-methylidenepropane-1,3-diol;2-[2-methyl-4-[2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-enylsulfanyl]phenoxy]acetic acid;4-(trifluoromethoxy)phenol;bis(2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-en-1-ol)?
carbanide;dichloromethane;ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate;ethyl 2-[2-methyl-4-[2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-enylsulfanyl]phenoxy]acetate;2-methylidenepropane-1,3-diol;2-[2-methyl-4-[2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-enylsulfanyl]phenoxy]acetic acid;4-(trifluoromethoxy)phenol;bis(2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-en-1-ol) has a molecular weight of 1973.79 g/mol, XLogP of 21.59, 38 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;dichloromethane;ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate;ethyl 2-[2-methyl-4-[2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-enylsulfanyl]phenoxy]acetate;2-methylidenepropane-1,3-diol;2-[2-methyl-4-[2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-enylsulfanyl]phenoxy]acetic acid;4-(trifluoromethoxy)phenol;bis(2-[[4-(trifluoromethoxy)phenoxy]methyl]prop-2-en-1-ol) is sourced from PubChem (CID 160572510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).