2-[[4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-chloroanilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid

C38H35ClF6N2O5S — CID 88866900

IUPAC2-[[4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-chloroanilino]-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)Nc2cc(Cl)cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)cc1
InChIInChI=1S/C38H35ClF6N2O5S/c1-36(2,3)13-12-23-4-8-25(9-5-23)33(16-24-6-10-26(11-7-24)34(48)46-14-15-53(50,51)52)35(49)47-32-20-28(19-31(39)22-32)27-17-29(37(40,41)42)21-30(18-27)38(43,44)45/h4-13,17-22,33H,14-16H2,1-3H3,(H,46,48)(H,47,49)(H,50,51,52)/b13-12+
InChIKeyMUZWQXMQQBKIQS-OUKQBFOZSA-N
MW781.21 g/mol
LogP9.69
Rot. Bonds11

About 2-[[4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-chloroanilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid

2-[[4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-chloroanilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid (PubChem CID 88866900) has the molecular formula C38H35ClF6N2O5S and a molecular weight of 781.21 g/mol. Its IUPAC name is 2-[[4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-chloroanilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-chloroanilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid
PubChem CID88866900
Molecular FormulaC38H35ClF6N2O5S
Molecular Weight781.21 g/mol
Exact Mass780.19
IUPAC Name2-[[4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-chloroanilino]-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)Nc2cc(Cl)cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)cc1
InChIInChI=1S/C38H35ClF6N2O5S/c1-36(2,3)13-12-23-4-8-25(9-5-23)33(16-24-6-10-26(11-7-24)34(48)46-14-15-53(50,51)52)35(49)47-32-20-28(19-31(39)22-32)27-17-29(37(40,41)42)21-30(18-27)38(43,44)45/h4-13,17-22,33H,14-16H2,1-3H3,(H,46,48)(H,47,49)(H,50,51,52)/b13-12+
InChIKeyMUZWQXMQQBKIQS-OUKQBFOZSA-N
XLogP9.69
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.21
LogP ≤ 59.69
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-[3-[3,5-bis(trifluoromethyl)phenyl]-5-chloroanilino]-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-[3-[3,5-bis(trifluoromethyl)phenyl]-5-chloroanilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-chloroanilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid (CID 88866900) is 2-[[4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-chloroanilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-chloroanilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-chloroanilino]-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)Nc2cc(Cl)cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)cc1.
What is the InChIKey of 2-[[4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-chloroanilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?
The InChIKey is MUZWQXMQQBKIQS-OUKQBFOZSA-N. The full InChI is InChI=1S/C38H35ClF6N2O5S/c1-36(2,3)13-12-23-4-8-25(9-5-23)33(16-24-6-10-26(11-7-24)34(48)46-14-15-53(50,51)52)35(49)47-32-20-28(19-31(39)22-32)27-17-29(37(40,41)42)21-30(18-27)38(43,44)45/h4-13,17-22,33H,14-16H2,1-3H3,(H,46,48)(H,47,49)(H,50,51,52)/b13-12+.
What are the key properties of 2-[[4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-chloroanilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid?
2-[[4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-chloroanilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid has a molecular weight of 781.21 g/mol, XLogP of 9.69, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-5-chloroanilino]-2-[4-[(E)-3,3-dimethylbut-1-enyl]phenyl]-3-oxopropyl]benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 88866900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).