2-[[4-[3-[2,6-dichloro-4-(2,4-dichlorophenyl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid

C36H34Cl4N2O5S — CID 88866956

IUPAC2-[[4-[3-[2,6-dichloro-4-(2,4-dichlorophenyl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
SMILESCC(C)(C)/C=C/c1ccc(C(Cc2ccc(C(=O)NCCS(=O)(=O)O)cc2)C(=O)Nc2c(Cl)cc(-c3ccc(Cl)cc3Cl)cc2Cl)cc1
InChIInChI=1S/C36H34Cl4N2O5S/c1-36(2,3)15-14-22-4-8-24(9-5-22)29(18-23-6-10-25(11-7-23)34(43)41-16-17-48(45,46)47)35(44)42-33-31(39)19-26(20-32(33)40)28-13-12-27(37)21-30(28)38/h4-15,19-21,29H,16-18H2,1-3H3,(H,41,43)(H,42,44)(H,45,46,47)/b15-14+
InChIKeyWLBUCQAPZSNKPG-CCEZHUSRSA-N
MW748.56 g/mol
LogP9.61
Rot. Bonds11

About 2-[[4-[3-[2,6-dichloro-4-(2,4-dichlorophenyl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid

2-[[4-[3-[2,6-dichloro-4-(2,4-dichlorophenyl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid (PubChem CID 88866956) has the molecular formula C36H34Cl4N2O5S and a molecular weight of 748.56 g/mol. Its IUPAC name is 2-[[4-[3-[2,6-dichloro-4-(2,4-dichlorophenyl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[4-[3-[2,6-dichloro-4-(2,4-dichlorophenyl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
PubChem CID88866956
Molecular FormulaC36H34Cl4N2O5S
Molecular Weight748.56 g/mol
Exact Mass746.09
IUPAC Name2-[[4-[3-[2,6-dichloro-4-(2,4-dichlorophenyl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
SMILESCC(C)(C)/C=C/c1ccc(C(Cc2ccc(C(=O)NCCS(=O)(=O)O)cc2)C(=O)Nc2c(Cl)cc(-c3ccc(Cl)cc3Cl)cc2Cl)cc1
InChIInChI=1S/C36H34Cl4N2O5S/c1-36(2,3)15-14-22-4-8-24(9-5-22)29(18-23-6-10-25(11-7-23)34(43)41-16-17-48(45,46)47)35(44)42-33-31(39)19-26(20-32(33)40)28-13-12-27(37)21-30(28)38/h4-15,19-21,29H,16-18H2,1-3H3,(H,41,43)(H,42,44)(H,45,46,47)/b15-14+
InChIKeyWLBUCQAPZSNKPG-CCEZHUSRSA-N
XLogP9.61
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.56
LogP ≤ 59.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[2,6-dichloro-4-(2,4-dichlorophenyl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[4-[3-[2,6-dichloro-4-(2,4-dichlorophenyl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid (CID 88866956) is 2-[[4-[3-[2,6-dichloro-4-(2,4-dichlorophenyl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[4-[3-[2,6-dichloro-4-(2,4-dichlorophenyl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[4-[3-[2,6-dichloro-4-(2,4-dichlorophenyl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid is CC(C)(C)/C=C/c1ccc(C(Cc2ccc(C(=O)NCCS(=O)(=O)O)cc2)C(=O)Nc2c(Cl)cc(-c3ccc(Cl)cc3Cl)cc2Cl)cc1.
What is the InChIKey of 2-[[4-[3-[2,6-dichloro-4-(2,4-dichlorophenyl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?
The InChIKey is WLBUCQAPZSNKPG-CCEZHUSRSA-N. The full InChI is InChI=1S/C36H34Cl4N2O5S/c1-36(2,3)15-14-22-4-8-24(9-5-22)29(18-23-6-10-25(11-7-23)34(43)41-16-17-48(45,46)47)35(44)42-33-31(39)19-26(20-32(33)40)28-13-12-27(37)21-30(28)38/h4-15,19-21,29H,16-18H2,1-3H3,(H,41,43)(H,42,44)(H,45,46,47)/b15-14+.
What are the key properties of 2-[[4-[3-[2,6-dichloro-4-(2,4-dichlorophenyl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?
2-[[4-[3-[2,6-dichloro-4-(2,4-dichlorophenyl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid has a molecular weight of 748.56 g/mol, XLogP of 9.61, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-[2,6-dichloro-4-(2,4-dichlorophenyl)anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 88866956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).