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

C37H35Cl2F3N2O5S — CID 25006270

IUPAC2-[[4-[3-[2-chloro-4-[2-chloro-4-(trifluoromethyl)phenyl]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)Nc2ccc(-c3ccc(C(F)(F)F)cc3Cl)cc2Cl)cc1
InChIInChI=1S/C37H35Cl2F3N2O5S/c1-36(2,3)17-16-23-4-8-25(9-5-23)30(20-24-6-10-26(11-7-24)34(45)43-18-19-50(47,48)49)35(46)44-33-15-12-27(21-32(33)39)29-14-13-28(22-31(29)38)37(40,41)42/h4-17,21-22,30H,18-20H2,1-3H3,(H,43,45)(H,44,46)(H,47,48,49)/b17-16+
InChIKeyNRVIDFKNCCZNLO-WUKNDPDISA-N
MW747.66 g/mol
LogP9.32
Rot. Bonds11

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

2-[[4-[3-[2-chloro-4-[2-chloro-4-(trifluoromethyl)phenyl]anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid (PubChem CID 25006270) has the molecular formula C37H35Cl2F3N2O5S and a molecular weight of 747.66 g/mol. Its IUPAC name is 2-[[4-[3-[2-chloro-4-[2-chloro-4-(trifluoromethyl)phenyl]anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[4-[3-[2-chloro-4-[2-chloro-4-(trifluoromethyl)phenyl]anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
PubChem CID25006270
Molecular FormulaC37H35Cl2F3N2O5S
Molecular Weight747.66 g/mol
Exact Mass746.16
IUPAC Name2-[[4-[3-[2-chloro-4-[2-chloro-4-(trifluoromethyl)phenyl]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)Nc2ccc(-c3ccc(C(F)(F)F)cc3Cl)cc2Cl)cc1
InChIInChI=1S/C37H35Cl2F3N2O5S/c1-36(2,3)17-16-23-4-8-25(9-5-23)30(20-24-6-10-26(11-7-24)34(45)43-18-19-50(47,48)49)35(46)44-33-15-12-27(21-32(33)39)29-14-13-28(22-31(29)38)37(40,41)42/h4-17,21-22,30H,18-20H2,1-3H3,(H,43,45)(H,44,46)(H,47,48,49)/b17-16+
InChIKeyNRVIDFKNCCZNLO-WUKNDPDISA-N
XLogP9.32
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.66
LogP ≤ 59.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[4-[3-[2-chloro-4-[2-chloro-4-(trifluoromethyl)phenyl]anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[2-chloro-4-[2-chloro-4-(trifluoromethyl)phenyl]anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[4-[3-[2-chloro-4-[2-chloro-4-(trifluoromethyl)phenyl]anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid (CID 25006270) is 2-[[4-[3-[2-chloro-4-[2-chloro-4-(trifluoromethyl)phenyl]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-chloro-4-[2-chloro-4-(trifluoromethyl)phenyl]anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[4-[3-[2-chloro-4-[2-chloro-4-(trifluoromethyl)phenyl]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)Nc2ccc(-c3ccc(C(F)(F)F)cc3Cl)cc2Cl)cc1.
What is the InChIKey of 2-[[4-[3-[2-chloro-4-[2-chloro-4-(trifluoromethyl)phenyl]anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?
The InChIKey is NRVIDFKNCCZNLO-WUKNDPDISA-N. The full InChI is InChI=1S/C37H35Cl2F3N2O5S/c1-36(2,3)17-16-23-4-8-25(9-5-23)30(20-24-6-10-26(11-7-24)34(45)43-18-19-50(47,48)49)35(46)44-33-15-12-27(21-32(33)39)29-14-13-28(22-31(29)38)37(40,41)42/h4-17,21-22,30H,18-20H2,1-3H3,(H,43,45)(H,44,46)(H,47,48,49)/b17-16+.
What are the key properties of 2-[[4-[3-[2-chloro-4-[2-chloro-4-(trifluoromethyl)phenyl]anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?
2-[[4-[3-[2-chloro-4-[2-chloro-4-(trifluoromethyl)phenyl]anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid has a molecular weight of 747.66 g/mol, XLogP of 9.32, 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-chloro-4-[2-chloro-4-(trifluoromethyl)phenyl]anilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 25006270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).