[(Z)-[1-[4-[4-(naphthalene-2-carbonyl)phenyl]sulfanylphenyl]-1-oxooctan-2-ylidene]amino] benzoate

C38H33NO4S — CID 118360141

IUPAC[(Z)-[1-[4-[4-(naphthalene-2-carbonyl)phenyl]sulfanylphenyl]-1-oxooctan-2-ylidene]amino] benzoate
SMILESCCCCCC/C(=N/OC(=O)c1ccccc1)C(=O)c1ccc(Sc2ccc(C(=O)c3ccc4ccccc4c3)cc2)cc1
InChIInChI=1S/C38H33NO4S/c1-2-3-4-8-15-35(39-43-38(42)30-12-6-5-7-13-30)37(41)29-20-24-34(25-21-29)44-33-22-18-28(19-23-33)36(40)32-17-16-27-11-9-10-14-31(27)26-32/h5-7,9-14,16-26H,2-4,8,15H2,1H3/b39-35-
InChIKeyAIDXNHIFZAWNHZ-ICKFRXAFSA-N
MW599.75 g/mol
LogP9.59
Rot. Bonds13

About [(Z)-[1-[4-[4-(naphthalene-2-carbonyl)phenyl]sulfanylphenyl]-1-oxooctan-2-ylidene]amino] benzoate

[(Z)-[1-[4-[4-(naphthalene-2-carbonyl)phenyl]sulfanylphenyl]-1-oxooctan-2-ylidene]amino] benzoate (PubChem CID 118360141) has the molecular formula C38H33NO4S and a molecular weight of 599.75 g/mol. Its IUPAC name is [(Z)-[1-[4-[4-(naphthalene-2-carbonyl)phenyl]sulfanylphenyl]-1-oxooctan-2-ylidene]amino] benzoate.

Molecular Properties

Compound Name[(Z)-[1-[4-[4-(naphthalene-2-carbonyl)phenyl]sulfanylphenyl]-1-oxooctan-2-ylidene]amino] benzoate
PubChem CID118360141
Molecular FormulaC38H33NO4S
Molecular Weight599.75 g/mol
Exact Mass599.21
IUPAC Name[(Z)-[1-[4-[4-(naphthalene-2-carbonyl)phenyl]sulfanylphenyl]-1-oxooctan-2-ylidene]amino] benzoate
SMILESCCCCCC/C(=N/OC(=O)c1ccccc1)C(=O)c1ccc(Sc2ccc(C(=O)c3ccc4ccccc4c3)cc2)cc1
InChIInChI=1S/C38H33NO4S/c1-2-3-4-8-15-35(39-43-38(42)30-12-6-5-7-13-30)37(41)29-20-24-34(25-21-29)44-33-22-18-28(19-23-33)36(40)32-17-16-27-11-9-10-14-31(27)26-32/h5-7,9-14,16-26H,2-4,8,15H2,1H3/b39-35-
InChIKeyAIDXNHIFZAWNHZ-ICKFRXAFSA-N
XLogP9.59
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.75
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[(E)-[1-oxo-1-(4-phenylsulfanylphenyl)heptan-2-ylidene]amino] benzoate
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[[1-(4-benzoylphenyl)-1-oxoheptan-2-ylidene]amino] benzoate
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[(E)-(1-oxo-1-phenyloctan-2-ylidene)amino] benzoate
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[[1-oxo-1-(4-phenylsulfanylsulfonylphenyl)octan-2-ylidene]amino] benzoate
CID 175013412
[[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino]methyl benzoate
CID 146700353
[[1-oxo-1-(4-thiophen-3-ylphenyl)octan-2-ylidene]amino] benzoate
CID 174717450
(2Z)-2-phenylmethoxyimino-1-(4-phenylsulfanylphenyl)octan-1-one
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[(Z)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] methanesulfonate
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[(Z)-[1-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylphenyl]-1-oxooctan-2-ylidene]amino] benzoate
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[(E)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] (Z)-2-ethenylsulfanylbut-2-enoate
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[(E)-[3-cyclopropyl-1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] octanoate
CID 118902049
[(Z)-benzo[e][1]benzofuran-1-ylideneamino] benzoate;[(Z)-benzo[e][1]benzofuran-1-ylideneamino] 2,2-dimethylpropanoate;[(Z)-(7-bromobenzo[e][1]benzofuran-1-ylidene)amino] acetate;[(E)-1-(4-methylphenyl)ethylideneamino] acetate;[(E)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] benzoate
CID 172931241

Frequently Asked Questions

What is the IUPAC name of [(Z)-[1-[4-[4-(naphthalene-2-carbonyl)phenyl]sulfanylphenyl]-1-oxooctan-2-ylidene]amino] benzoate?
The IUPAC name of [(Z)-[1-[4-[4-(naphthalene-2-carbonyl)phenyl]sulfanylphenyl]-1-oxooctan-2-ylidene]amino] benzoate (CID 118360141) is [(Z)-[1-[4-[4-(naphthalene-2-carbonyl)phenyl]sulfanylphenyl]-1-oxooctan-2-ylidene]amino] benzoate.
What is the SMILES notation for [(Z)-[1-[4-[4-(naphthalene-2-carbonyl)phenyl]sulfanylphenyl]-1-oxooctan-2-ylidene]amino] benzoate?
The canonical SMILES for [(Z)-[1-[4-[4-(naphthalene-2-carbonyl)phenyl]sulfanylphenyl]-1-oxooctan-2-ylidene]amino] benzoate is CCCCCC/C(=N/OC(=O)c1ccccc1)C(=O)c1ccc(Sc2ccc(C(=O)c3ccc4ccccc4c3)cc2)cc1.
What is the InChIKey of [(Z)-[1-[4-[4-(naphthalene-2-carbonyl)phenyl]sulfanylphenyl]-1-oxooctan-2-ylidene]amino] benzoate?
The InChIKey is AIDXNHIFZAWNHZ-ICKFRXAFSA-N. The full InChI is InChI=1S/C38H33NO4S/c1-2-3-4-8-15-35(39-43-38(42)30-12-6-5-7-13-30)37(41)29-20-24-34(25-21-29)44-33-22-18-28(19-23-33)36(40)32-17-16-27-11-9-10-14-31(27)26-32/h5-7,9-14,16-26H,2-4,8,15H2,1H3/b39-35-.
What are the key properties of [(Z)-[1-[4-[4-(naphthalene-2-carbonyl)phenyl]sulfanylphenyl]-1-oxooctan-2-ylidene]amino] benzoate?
[(Z)-[1-[4-[4-(naphthalene-2-carbonyl)phenyl]sulfanylphenyl]-1-oxooctan-2-ylidene]amino] benzoate has a molecular weight of 599.75 g/mol, XLogP of 9.59, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[1-[4-[4-(naphthalene-2-carbonyl)phenyl]sulfanylphenyl]-1-oxooctan-2-ylidene]amino] benzoate is sourced from PubChem (CID 118360141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).