4-[4-[2-(4-but-3-enoxy-3,5-dichlorophenyl)propan-2-yl]-2-chloro-6-methylphenoxy]butyl-[4-[2-(4-but-3-enoxy-3,5-dichlorophenyl)propan-2-yl]-2,6-dichlorophenyl]oxidanium

C43H46Cl7O4+ — CID 154548464

IUPAC4-[4-[2-(4-but-3-enoxy-3,5-dichlorophenyl)propan-2-yl]-2-chloro-6-methylphenoxy]butyl-[4-[2-(4-but-3-enoxy-3,5-dichlorophenyl)propan-2-yl]-2,6-dichlorophenyl]oxidanium
SMILESC=CCCOc1c(Cl)cc(C(C)(C)c2cc(C)c(OCCCC[OH+]c3c(Cl)cc(C(C)(C)c4cc(Cl)c(OCCC=C)c(Cl)c4)cc3Cl)c(Cl)c2)cc1Cl
InChIInChI=1S/C43H45Cl7O4/c1-8-10-14-52-39-32(45)20-28(21-33(39)46)42(4,5)27-18-26(3)38(31(44)19-27)51-16-12-13-17-54-41-36(49)24-30(25-37(41)50)43(6,7)29-22-34(47)40(35(48)23-29)53-15-11-9-2/h8-9,18-25H,1-2,10-17H2,3-7H3/p+1
InChIKeyUIPNCPYQRRGBGC-UHFFFAOYSA-O
MW875.01 g/mol
LogP15.23
Rot. Bonds19

About 4-[4-[2-(4-but-3-enoxy-3,5-dichlorophenyl)propan-2-yl]-2-chloro-6-methylphenoxy]butyl-[4-[2-(4-but-3-enoxy-3,5-dichlorophenyl)propan-2-yl]-2,6-dichlorophenyl]oxidanium

4-[4-[2-(4-but-3-enoxy-3,5-dichlorophenyl)propan-2-yl]-2-chloro-6-methylphenoxy]butyl-[4-[2-(4-but-3-enoxy-3,5-dichlorophenyl)propan-2-yl]-2,6-dichlorophenyl]oxidanium (PubChem CID 154548464) has the molecular formula C43H46Cl7O4+ and a molecular weight of 875.01 g/mol. Its IUPAC name is 4-[4-[2-(4-but-3-enoxy-3,5-dichlorophenyl)propan-2-yl]-2-chloro-6-methylphenoxy]butyl-[4-[2-(4-but-3-enoxy-3,5-dichlorophenyl)propan-2-yl]-2,6-dichlorophenyl]oxidanium.

Molecular Properties

Compound Name4-[4-[2-(4-but-3-enoxy-3,5-dichlorophenyl)propan-2-yl]-2-chloro-6-methylphenoxy]butyl-[4-[2-(4-but-3-enoxy-3,5-dichlorophenyl)propan-2-yl]-2,6-dichlorophenyl]oxidanium
PubChem CID154548464
Molecular FormulaC43H46Cl7O4+
Molecular Weight875.01 g/mol
Exact Mass871.12
IUPAC Name4-[4-[2-(4-but-3-enoxy-3,5-dichlorophenyl)propan-2-yl]-2-chloro-6-methylphenoxy]butyl-[4-[2-(4-but-3-enoxy-3,5-dichlorophenyl)propan-2-yl]-2,6-dichlorophenyl]oxidanium
SMILESC=CCCOc1c(Cl)cc(C(C)(C)c2cc(C)c(OCCCC[OH+]c3c(Cl)cc(C(C)(C)c4cc(Cl)c(OCCC=C)c(Cl)c4)cc3Cl)c(Cl)c2)cc1Cl
InChIInChI=1S/C43H45Cl7O4/c1-8-10-14-52-39-32(45)20-28(21-33(39)46)42(4,5)27-18-26(3)38(31(44)19-27)51-16-12-13-17-54-41-36(49)24-30(25-37(41)50)43(6,7)29-22-34(47)40(35(48)23-29)53-15-11-9-2/h8-9,18-25H,1-2,10-17H2,3-7H3/p+1
InChIKeyUIPNCPYQRRGBGC-UHFFFAOYSA-O
XLogP15.23
TPSA40.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.01
LogP ≤ 515.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[4-[2-(4-but-3-enoxy-3,5-dichlorophenyl)propan-2-yl]-2-chloro-6-methylphenoxy]butyl-[4-[2-(4-but-3-enoxy-3,5-dichlorophenyl)propan-2-yl]-2,6-dichlorophenyl]oxidanium with MolForge

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Related Compounds

1,3-dichloro-2-[5-[2,6-dichloro-4-[2-(3,5-dichloro-4-pent-4-enoxyphenyl)propan-2-yl]phenoxy]pentoxy]-5-[2-(3,5-dichloro-4-pent-4-enoxyphenyl)propan-2-yl]benzene
CID 59168487
2-but-3-enoxy-5-[2-(4-but-3-enoxy-3,5-dichlorophenyl)propan-2-yl]-1,3-dichlorobenzene;1,3-dibromo-2-but-3-enoxy-5-[2-(3,5-dibromo-4-but-3-enoxyphenyl)propan-2-yl]benzene;1,3-dibromo-5-[2-(3,5-dibromo-4-pent-4-enoxyphenyl)propan-2-yl]-2-pent-4-enoxybenzene;1,3-dibromo-5-[2-(3,5-dibromo-4-prop-2-enoxyphenyl)propan-2-yl]-2-prop-2-enoxybenzene;1,3-dichloro-5-[2-(3,5-dichloro-4-pent-4-enoxyphenyl)propan-2-yl]-2-pent-4-enoxybenzene;1,3-dichloro-5-[2-(3,5-dichloro-4-prop-2-enoxyphenyl)propan-2-yl]-2-prop-2-enoxybenzene
CID 159018125
1,3-dichloro-2-[8-[2,6-dichloro-4-[2-[3-chloro-4-(3-ethylnon-8-en-3-yloxy)-5-methylphenyl]propan-2-yl]phenoxy]-3-ethyloctan-3-yl]oxy-5-[2-(3,5-dichloro-4-hex-5-enoxyphenyl)propan-2-yl]benzene
CID 143165155
2-but-3-enoxy-5-[1-(4-but-3-enoxy-3,5-dichlorophenyl)-1-phenylethyl]-1,3-dichlorobenzene
CID 59168479
2-but-3-enoxy-5-[2-[4-[4-[4-[2-(4-but-3-enoxy-3,5-dichlorophenyl)propan-2-yl]-2,6-dichlorophenoxy]butoxy]-3,5-dichlorophenyl]propan-2-yl]-1,3-dichlorobenzene;1,3-dibromo-2-but-3-enoxy-5-[2-[3,5-dibromo-4-[4-[2,6-dibromo-4-[2-(3,5-dibromo-4-but-3-enoxyphenyl)propan-2-yl]phenoxy]butoxy]phenyl]propan-2-yl]benzene;1,3-dibromo-2-[6-[2,6-dibromo-4-[2-(3,5-dibromo-4-hex-5-enoxyphenyl)propan-2-yl]phenoxy]hexoxy]-5-[2-(3,5-dibromo-4-hex-5-enoxyphenyl)propan-2-yl]benzene;1,3-dibromo-2-[5-[2,6-dibromo-4-[2-(3,5-dibromo-4-pent-4-enoxyphenyl)propan-2-yl]phenoxy]pentoxy]-5-[2-(3,5-dibromo-4-pent-4-enoxyphenyl)propan-2-yl]benzene;1,3-dichloro-2-[6-[2,6-dichloro-4-[2-(3,5-dichloro-4-hex-5-enoxyphenyl)propan-2-yl]phenoxy]hexoxy]-5-[2-(3,5-dichloro-4-hex-5-enoxyphenyl)propan-2-yl]benzene;1,3-dichloro-2-[5-[2,6-dichloro-4-[2-(3,5-dichloro-4-hex-5-en-2-yloxyphenyl)propan-2-yl]phenoxy]hexan-2-yloxy]-5-[2-(3,5-dichloro-4-hex-5-en-2-yloxyphenyl)propan-2-yl]benzene
CID 158881616
1,3-dibromo-5-[2-(3,5-dibromo-4-hex-5-enoxyphenyl)propan-2-yl]-2-hex-5-enoxybenzene
CID 59551592
3-[4-[2-[3-chloro-4-(3-chloropropoxy)-5-methylphenyl]propan-2-yl]phenoxy]-N,N-dipropylpropan-1-amine
CID 170379967
1-but-3-enoxy-4-[2-(4-but-3-enoxyphenyl)propan-2-yl]benzene
CID 59168492
1,3-dibromo-2-[3-[2,6-dibromo-4-[2-(3,5-dibromo-4-prop-2-enoxyphenyl)propan-2-yl]phenoxy]propoxy]-5-[2-(3,5-dibromo-4-prop-2-enoxyphenyl)propan-2-yl]benzene;1,3-dichloro-5-[1-(3,5-dichloro-4-pent-4-enoxyphenyl)-1-phenylethyl]-2-pent-4-enoxybenzene;bis(1-prop-2-enoxy-4-[[4-[3-[4-[(4-prop-2-enoxyphenyl)methyl]phenoxy]propoxy]phenyl]methyl]benzene);bis(1-prop-2-enoxy-4-[2-[4-[3-[4-[2-(4-prop-2-enoxyphenyl)propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]benzene)
CID 159976279
4-hept-6-enoxy-3,5-dimethylbenzaldehyde
CID 107007315
4-but-3-enoxy-3,5-dimethylbenzenesulfonamide
CID 82913781
5-bromo-2-but-3-enoxy-3-chlorobenzenesulfonyl chloride
CID 82910287

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-but-3-enoxy-3,5-dichlorophenyl)propan-2-yl]-2-chloro-6-methylphenoxy]butyl-[4-[2-(4-but-3-enoxy-3,5-dichlorophenyl)propan-2-yl]-2,6-dichlorophenyl]oxidanium?
The IUPAC name of 4-[4-[2-(4-but-3-enoxy-3,5-dichlorophenyl)propan-2-yl]-2-chloro-6-methylphenoxy]butyl-[4-[2-(4-but-3-enoxy-3,5-dichlorophenyl)propan-2-yl]-2,6-dichlorophenyl]oxidanium (CID 154548464) is 4-[4-[2-(4-but-3-enoxy-3,5-dichlorophenyl)propan-2-yl]-2-chloro-6-methylphenoxy]butyl-[4-[2-(4-but-3-enoxy-3,5-dichlorophenyl)propan-2-yl]-2,6-dichlorophenyl]oxidanium.
What is the SMILES notation for 4-[4-[2-(4-but-3-enoxy-3,5-dichlorophenyl)propan-2-yl]-2-chloro-6-methylphenoxy]butyl-[4-[2-(4-but-3-enoxy-3,5-dichlorophenyl)propan-2-yl]-2,6-dichlorophenyl]oxidanium?
The canonical SMILES for 4-[4-[2-(4-but-3-enoxy-3,5-dichlorophenyl)propan-2-yl]-2-chloro-6-methylphenoxy]butyl-[4-[2-(4-but-3-enoxy-3,5-dichlorophenyl)propan-2-yl]-2,6-dichlorophenyl]oxidanium is C=CCCOc1c(Cl)cc(C(C)(C)c2cc(C)c(OCCCC[OH+]c3c(Cl)cc(C(C)(C)c4cc(Cl)c(OCCC=C)c(Cl)c4)cc3Cl)c(Cl)c2)cc1Cl.
What is the InChIKey of 4-[4-[2-(4-but-3-enoxy-3,5-dichlorophenyl)propan-2-yl]-2-chloro-6-methylphenoxy]butyl-[4-[2-(4-but-3-enoxy-3,5-dichlorophenyl)propan-2-yl]-2,6-dichlorophenyl]oxidanium?
The InChIKey is UIPNCPYQRRGBGC-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H45Cl7O4/c1-8-10-14-52-39-32(45)20-28(21-33(39)46)42(4,5)27-18-26(3)38(31(44)19-27)51-16-12-13-17-54-41-36(49)24-30(25-37(41)50)43(6,7)29-22-34(47)40(35(48)23-29)53-15-11-9-2/h8-9,18-25H,1-2,10-17H2,3-7H3/p+1.
What are the key properties of 4-[4-[2-(4-but-3-enoxy-3,5-dichlorophenyl)propan-2-yl]-2-chloro-6-methylphenoxy]butyl-[4-[2-(4-but-3-enoxy-3,5-dichlorophenyl)propan-2-yl]-2,6-dichlorophenyl]oxidanium?
4-[4-[2-(4-but-3-enoxy-3,5-dichlorophenyl)propan-2-yl]-2-chloro-6-methylphenoxy]butyl-[4-[2-(4-but-3-enoxy-3,5-dichlorophenyl)propan-2-yl]-2,6-dichlorophenyl]oxidanium has a molecular weight of 875.01 g/mol, XLogP of 15.23, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-but-3-enoxy-3,5-dichlorophenyl)propan-2-yl]-2-chloro-6-methylphenoxy]butyl-[4-[2-(4-but-3-enoxy-3,5-dichlorophenyl)propan-2-yl]-2,6-dichlorophenyl]oxidanium is sourced from PubChem (CID 154548464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).