[(E)-[4-cyclohexyl-1-[4-[4-(furan-2-carbonyl)phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] benzoate

C34H31NO5S — CID 118902051

About [(E)-[4-cyclohexyl-1-[4-[4-(furan-2-carbonyl)phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] benzoate

[(E)-[4-cyclohexyl-1-[4-[4-(furan-2-carbonyl)phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] benzoate (PubChem CID 118902051) has the molecular formula C34H31NO5S and a molecular weight of 565.69 g/mol. Its IUPAC name is [(E)-[4-cyclohexyl-1-[4-[4-(furan-2-carbonyl)phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] benzoate.

Molecular Properties

• Compound Name: [(E)-[4-cyclohexyl-1-[4-[4-(furan-2-carbonyl)phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] benzoate
• PubChem CID: 118902051
• Molecular Formula: C34H31NO5S
• Molecular Weight: 565.69 g/mol
• Exact Mass: 565.19
• IUPAC Name: [(E)-[4-cyclohexyl-1-[4-[4-(furan-2-carbonyl)phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] benzoate
• SMILES: O=C(O/N=C(\CCC1CCCCC1)C(=O)c1ccc(Sc2ccc(C(=O)c3ccco3)cc2)cc1)c1ccccc1
• InChI: InChI=1S/C34H31NO5S/c36-32(30(22-13-24-8-3-1-4-9-24)35-40-34(38)27-10-5-2-6-11-27)25-14-18-28(19-15-25)41-29-20-16-26(17-21-29)33(37)31-12-7-23-39-31/h2,5-7,10-12,14-21,23-24H,1,3-4,8-9,13,22H2/b35-30+
• InChIKey: IROQRIFJDHDPCS-WUZYOQQESA-N
• XLogP: 8.42
• TPSA: 85.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.69
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-[4-cyclohexyl-1-[4-[4-(furan-2-carbonyl)phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] benzoate?

The IUPAC name of [(E)-[4-cyclohexyl-1-[4-[4-(furan-2-carbonyl)phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] benzoate (CID 118902051) is [(E)-[4-cyclohexyl-1-[4-[4-(furan-2-carbonyl)phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] benzoate.

What is the SMILES notation for [(E)-[4-cyclohexyl-1-[4-[4-(furan-2-carbonyl)phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] benzoate?

The canonical SMILES for [(E)-[4-cyclohexyl-1-[4-[4-(furan-2-carbonyl)phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] benzoate is O=C(O/N=C(\CCC1CCCCC1)C(=O)c1ccc(Sc2ccc(C(=O)c3ccco3)cc2)cc1)c1ccccc1.

What is the InChIKey of [(E)-[4-cyclohexyl-1-[4-[4-(furan-2-carbonyl)phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] benzoate?

The InChIKey is IROQRIFJDHDPCS-WUZYOQQESA-N. The full InChI is InChI=1S/C34H31NO5S/c36-32(30(22-13-24-8-3-1-4-9-24)35-40-34(38)27-10-5-2-6-11-27)25-14-18-28(19-15-25)41-29-20-16-26(17-21-29)33(37)31-12-7-23-39-31/h2,5-7,10-12,14-21,23-24H,1,3-4,8-9,13,22H2/b35-30+.

What are the key properties of [(E)-[4-cyclohexyl-1-[4-[4-(furan-2-carbonyl)phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] benzoate?

[(E)-[4-cyclohexyl-1-[4-[4-(furan-2-carbonyl)phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] benzoate has a molecular weight of 565.69 g/mol, XLogP of 8.42, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[4-cyclohexyl-1-[4-[4-(furan-2-carbonyl)phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] benzoate is sourced from PubChem (CID 118902051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).