[(Z)-[1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylphenyl]-1-oxooctan-2-ylidene]amino] benzoate

C28H31NO3S — CID 155002677

IUPAC[(Z)-[1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylphenyl]-1-oxooctan-2-ylidene]amino] benzoate
SMILESC=C/C=C(\C=C/C)Sc1ccc(C(=O)/C(CCCCCC)=N\OC(=O)c2ccccc2)cc1
InChIInChI=1S/C28H31NO3S/c1-4-7-8-12-17-26(29-32-28(31)23-15-10-9-11-16-23)27(30)22-18-20-25(21-19-22)33-24(13-5-2)14-6-3/h5-6,9-11,13-16,18-21H,2,4,7-8,12,17H2,1,3H3/b14-6-,24-13+,29-26-
InChIKeyYPTDYLUMOZIPHX-HILKQHFWSA-N
MW461.63 g/mol
LogP7.79
Rot. Bonds13

About [(Z)-[1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylphenyl]-1-oxooctan-2-ylidene]amino] benzoate

[(Z)-[1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylphenyl]-1-oxooctan-2-ylidene]amino] benzoate (PubChem CID 155002677) has the molecular formula C28H31NO3S and a molecular weight of 461.63 g/mol. Its IUPAC name is [(Z)-[1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylphenyl]-1-oxooctan-2-ylidene]amino] benzoate.

Molecular Properties

Compound Name[(Z)-[1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylphenyl]-1-oxooctan-2-ylidene]amino] benzoate
PubChem CID155002677
Molecular FormulaC28H31NO3S
Molecular Weight461.63 g/mol
Exact Mass461.20
IUPAC Name[(Z)-[1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylphenyl]-1-oxooctan-2-ylidene]amino] benzoate
SMILESC=C/C=C(\C=C/C)Sc1ccc(C(=O)/C(CCCCCC)=N\OC(=O)c2ccccc2)cc1
InChIInChI=1S/C28H31NO3S/c1-4-7-8-12-17-26(29-32-28(31)23-15-10-9-11-16-23)27(30)22-18-20-25(21-19-22)33-24(13-5-2)14-6-3/h5-6,9-11,13-16,18-21H,2,4,7-8,12,17H2,1,3H3/b14-6-,24-13+,29-26-
InChIKeyYPTDYLUMOZIPHX-HILKQHFWSA-N
XLogP7.79
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.63
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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'}

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Related Compounds

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[[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino]methyl benzoate
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Frequently Asked Questions

What is the IUPAC name of [(Z)-[1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylphenyl]-1-oxooctan-2-ylidene]amino] benzoate?
The IUPAC name of [(Z)-[1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylphenyl]-1-oxooctan-2-ylidene]amino] benzoate (CID 155002677) is [(Z)-[1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylphenyl]-1-oxooctan-2-ylidene]amino] benzoate.
What is the SMILES notation for [(Z)-[1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylphenyl]-1-oxooctan-2-ylidene]amino] benzoate?
The canonical SMILES for [(Z)-[1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylphenyl]-1-oxooctan-2-ylidene]amino] benzoate is C=C/C=C(\C=C/C)Sc1ccc(C(=O)/C(CCCCCC)=N\OC(=O)c2ccccc2)cc1.
What is the InChIKey of [(Z)-[1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylphenyl]-1-oxooctan-2-ylidene]amino] benzoate?
The InChIKey is YPTDYLUMOZIPHX-HILKQHFWSA-N. The full InChI is InChI=1S/C28H31NO3S/c1-4-7-8-12-17-26(29-32-28(31)23-15-10-9-11-16-23)27(30)22-18-20-25(21-19-22)33-24(13-5-2)14-6-3/h5-6,9-11,13-16,18-21H,2,4,7-8,12,17H2,1,3H3/b14-6-,24-13+,29-26-.
What are the key properties of [(Z)-[1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylphenyl]-1-oxooctan-2-ylidene]amino] benzoate?
[(Z)-[1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylphenyl]-1-oxooctan-2-ylidene]amino] benzoate has a molecular weight of 461.63 g/mol, XLogP of 7.79, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylphenyl]-1-oxooctan-2-ylidene]amino] benzoate is sourced from PubChem (CID 155002677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).