[(E)-[4-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] cyclohexanecarboxylate

C29H35NO3S — CID 118902042

IUPAC[(E)-[4-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] cyclohexanecarboxylate
SMILESO=C(/C(CCC1CCCCC1)=N/OC(=O)C1CCCCC1)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C29H35NO3S/c31-28(23-17-19-26(20-18-23)34-25-14-8-3-9-15-25)27(21-16-22-10-4-1-5-11-22)30-33-29(32)24-12-6-2-7-13-24/h3,8-9,14-15,17-20,22,24H,1-2,4-7,10-13,16,21H2/b30-27+
InChIKeyVQQKYNLTVSTMJR-KDJFERLWSA-N
MW477.67 g/mol
LogP7.86
Rot. Bonds9

About [(E)-[4-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] cyclohexanecarboxylate

[(E)-[4-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] cyclohexanecarboxylate (PubChem CID 118902042) has the molecular formula C29H35NO3S and a molecular weight of 477.67 g/mol. Its IUPAC name is [(E)-[4-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] cyclohexanecarboxylate.

Molecular Properties

Compound Name[(E)-[4-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] cyclohexanecarboxylate
PubChem CID118902042
Molecular FormulaC29H35NO3S
Molecular Weight477.67 g/mol
Exact Mass477.23
IUPAC Name[(E)-[4-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] cyclohexanecarboxylate
SMILESO=C(/C(CCC1CCCCC1)=N/OC(=O)C1CCCCC1)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C29H35NO3S/c31-28(23-17-19-26(20-18-23)34-25-14-8-3-9-15-25)27(21-16-22-10-4-1-5-11-22)30-33-29(32)24-12-6-2-7-13-24/h3,8-9,14-15,17-20,22,24H,1-2,4-7,10-13,16,21H2/b30-27+
InChIKeyVQQKYNLTVSTMJR-KDJFERLWSA-N
XLogP7.86
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.67
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze [(E)-[4-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] cyclohexanecarboxylate with MolForge

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Related Compounds

[[4-cyclopentyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] acetate
CID 123213751
[(E)-[4-cyclohexyl-1-[4-[4-(furan-2-carbonyl)phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] benzoate
CID 118902051
4-cyclopentyl-1-(4-phenylsulfanylphenyl)butane-1,2-dione
CID 175975963
[(E)-[1-[4-[4-[(2E)-4-cyclopentyl-2-propanoyloxyiminobutanoyl]phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] propanoate
CID 130271916
cyclohexyl-(4-phenylsulfanylphenyl)methanone
CID 141107272
[[1-oxo-6-phenyl-1-(4-phenylsulfanylphenyl)hex-5-yn-2-ylidene]amino] acetate
CID 123737509
[(E)-[3-cyclopropyl-1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] octanoate
CID 118902049
[(E)-[1-oxo-1-(4-phenylsulfanylphenyl)heptan-2-ylidene]amino] benzoate
CID 59248448
propan-2-yl (4E)-4-acetyloxyimino-5-oxo-5-(4-phenylsulfanylphenyl)pentanoate
CID 172983820
[[phenyl-(4-phenylphenyl)methylidene]amino] cyclohexanecarboxylate
CID 5021428
[(Z)-[1-(4-cyclohexa-1,3-dien-1-ylsulfanylphenyl)-3-cyclopentyl-1-oxopropan-2-ylidene]amino] benzoate
CID 172923043
[(E)-[4-(methanesulfonamido)-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] acetate
CID 59207486

Frequently Asked Questions

What is the IUPAC name of [(E)-[4-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] cyclohexanecarboxylate?
The IUPAC name of [(E)-[4-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] cyclohexanecarboxylate (CID 118902042) is [(E)-[4-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] cyclohexanecarboxylate.
What is the SMILES notation for [(E)-[4-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] cyclohexanecarboxylate?
The canonical SMILES for [(E)-[4-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] cyclohexanecarboxylate is O=C(/C(CCC1CCCCC1)=N/OC(=O)C1CCCCC1)c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of [(E)-[4-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] cyclohexanecarboxylate?
The InChIKey is VQQKYNLTVSTMJR-KDJFERLWSA-N. The full InChI is InChI=1S/C29H35NO3S/c31-28(23-17-19-26(20-18-23)34-25-14-8-3-9-15-25)27(21-16-22-10-4-1-5-11-22)30-33-29(32)24-12-6-2-7-13-24/h3,8-9,14-15,17-20,22,24H,1-2,4-7,10-13,16,21H2/b30-27+.
What are the key properties of [(E)-[4-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] cyclohexanecarboxylate?
[(E)-[4-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] cyclohexanecarboxylate has a molecular weight of 477.67 g/mol, XLogP of 7.86, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[4-cyclohexyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] cyclohexanecarboxylate is sourced from PubChem (CID 118902042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).