[4-[(E)-2-benzamido-3-(4-methoxyanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzenesulfonate

C30H26N2O6S — CID 6372719

IUPAC[4-[(E)-2-benzamido-3-(4-methoxyanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(NC(=O)/C(=C\c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C30H26N2O6S/c1-21-8-18-27(19-9-21)39(35,36)38-26-14-10-22(11-15-26)20-28(32-29(33)23-6-4-3-5-7-23)30(34)31-24-12-16-25(37-2)17-13-24/h3-20H,1-2H3,(H,31,34)(H,32,33)/b28-20+
InChIKeyOIHZOVQKZZJSCP-VFCFBJKWSA-N
MW542.61 g/mol
LogP5.18
Rot. Bonds9

About [4-[(E)-2-benzamido-3-(4-methoxyanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzenesulfonate

[4-[(E)-2-benzamido-3-(4-methoxyanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 6372719) has the molecular formula C30H26N2O6S and a molecular weight of 542.61 g/mol. Its IUPAC name is [4-[(E)-2-benzamido-3-(4-methoxyanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(E)-2-benzamido-3-(4-methoxyanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzenesulfonate
PubChem CID6372719
Molecular FormulaC30H26N2O6S
Molecular Weight542.61 g/mol
Exact Mass542.15
IUPAC Name[4-[(E)-2-benzamido-3-(4-methoxyanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(NC(=O)/C(=C\c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C30H26N2O6S/c1-21-8-18-27(19-9-21)39(35,36)38-26-14-10-22(11-15-26)20-28(32-29(33)23-6-4-3-5-7-23)30(34)31-24-12-16-25(37-2)17-13-24/h3-20H,1-2H3,(H,31,34)(H,32,33)/b28-20+
InChIKeyOIHZOVQKZZJSCP-VFCFBJKWSA-N
XLogP5.18
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.61
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-benzamido-3-(4-methoxyanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[(E)-2-benzamido-3-(4-methoxyanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzenesulfonate (CID 6372719) is [4-[(E)-2-benzamido-3-(4-methoxyanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[(E)-2-benzamido-3-(4-methoxyanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[(E)-2-benzamido-3-(4-methoxyanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzenesulfonate is COc1ccc(NC(=O)/C(=C\c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)NC(=O)c2ccccc2)cc1.
What is the InChIKey of [4-[(E)-2-benzamido-3-(4-methoxyanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is OIHZOVQKZZJSCP-VFCFBJKWSA-N. The full InChI is InChI=1S/C30H26N2O6S/c1-21-8-18-27(19-9-21)39(35,36)38-26-14-10-22(11-15-26)20-28(32-29(33)23-6-4-3-5-7-23)30(34)31-24-12-16-25(37-2)17-13-24/h3-20H,1-2H3,(H,31,34)(H,32,33)/b28-20+.
What are the key properties of [4-[(E)-2-benzamido-3-(4-methoxyanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzenesulfonate?
[4-[(E)-2-benzamido-3-(4-methoxyanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 542.61 g/mol, XLogP of 5.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-benzamido-3-(4-methoxyanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 6372719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).