[(E)-[6-(4-chlorophenyl)-1-oxo-1-[4-[4-(4-phenoxybenzoyl)phenyl]sulfanylphenyl]hexan-2-ylidene]amino] acetate

C39H32ClNO5S — CID 172988851

IUPAC[(E)-[6-(4-chlorophenyl)-1-oxo-1-[4-[4-(4-phenoxybenzoyl)phenyl]sulfanylphenyl]hexan-2-ylidene]amino] acetate
SMILESCC(=O)O/N=C(\CCCCc1ccc(Cl)cc1)C(=O)c1ccc(Sc2ccc(C(=O)c3ccc(Oc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C39H32ClNO5S/c1-27(42)46-41-37(10-6-5-7-28-11-19-32(40)20-12-28)39(44)31-17-25-36(26-18-31)47-35-23-15-30(16-24-35)38(43)29-13-21-34(22-14-29)45-33-8-3-2-4-9-33/h2-4,8-9,11-26H,5-7,10H2,1H3/b41-37+
InChIKeyLVXTVVJMACAEIK-SWNXMFJWSA-N
MW662.21 g/mol
LogP10.03
Rot. Bonds14

About [(E)-[6-(4-chlorophenyl)-1-oxo-1-[4-[4-(4-phenoxybenzoyl)phenyl]sulfanylphenyl]hexan-2-ylidene]amino] acetate

[(E)-[6-(4-chlorophenyl)-1-oxo-1-[4-[4-(4-phenoxybenzoyl)phenyl]sulfanylphenyl]hexan-2-ylidene]amino] acetate (PubChem CID 172988851) has the molecular formula C39H32ClNO5S and a molecular weight of 662.21 g/mol. Its IUPAC name is [(E)-[6-(4-chlorophenyl)-1-oxo-1-[4-[4-(4-phenoxybenzoyl)phenyl]sulfanylphenyl]hexan-2-ylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[6-(4-chlorophenyl)-1-oxo-1-[4-[4-(4-phenoxybenzoyl)phenyl]sulfanylphenyl]hexan-2-ylidene]amino] acetate
PubChem CID172988851
Molecular FormulaC39H32ClNO5S
Molecular Weight662.21 g/mol
Exact Mass661.17
IUPAC Name[(E)-[6-(4-chlorophenyl)-1-oxo-1-[4-[4-(4-phenoxybenzoyl)phenyl]sulfanylphenyl]hexan-2-ylidene]amino] acetate
SMILESCC(=O)O/N=C(\CCCCc1ccc(Cl)cc1)C(=O)c1ccc(Sc2ccc(C(=O)c3ccc(Oc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C39H32ClNO5S/c1-27(42)46-41-37(10-6-5-7-28-11-19-32(40)20-12-28)39(44)31-17-25-36(26-18-31)47-35-23-15-30(16-24-35)38(43)29-13-21-34(22-14-29)45-33-8-3-2-4-9-33/h2-4,8-9,11-26H,5-7,10H2,1H3/b41-37+
InChIKeyLVXTVVJMACAEIK-SWNXMFJWSA-N
XLogP10.03
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.21
LogP ≤ 510.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze [(E)-[6-(4-chlorophenyl)-1-oxo-1-[4-[4-(4-phenoxybenzoyl)phenyl]sulfanylphenyl]hexan-2-ylidene]amino] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(Z)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanylbutan-2-ylidene]amino] acetate
CID 129159667
[[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] 2,2-dimethylpropanoate
CID 76782050
propan-2-yl (4E)-4-acetyloxyimino-5-oxo-5-(4-phenylsulfanylphenyl)pentanoate
CID 172983820
[[1-oxo-6-phenyl-1-(4-phenylsulfanylphenyl)hex-5-yn-2-ylidene]amino] acetate
CID 123737509
[(Z)-[1-[4-[4-(naphthalene-2-carbonyl)phenyl]sulfanylphenyl]-1-oxooctan-2-ylidene]amino] benzoate
CID 118360141
[(E)-[1-oxo-1-(4-phenylsulfanylphenyl)heptan-2-ylidene]amino] benzoate
CID 59248448
[(E)-[4-(methanesulfonamido)-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] acetate
CID 59207486
[[4-cyclopentyl-1-oxo-1-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] acetate
CID 123213751
[[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] trifluoromethanesulfonate
CID 76562902
1-chloro-4-[4-(4-phenoxyphenyl)sulfanylphenoxy]benzene
CID 139804486
1,7-bis(4-phenoxyphenyl)heptan-1-one
CID 130400108
2-hydroxyethyl 4-[4-[(2E)-2-acetyloxyiminotridecanoyl]phenoxy]benzoate
CID 172961853

Frequently Asked Questions

What is the IUPAC name of [(E)-[6-(4-chlorophenyl)-1-oxo-1-[4-[4-(4-phenoxybenzoyl)phenyl]sulfanylphenyl]hexan-2-ylidene]amino] acetate?
The IUPAC name of [(E)-[6-(4-chlorophenyl)-1-oxo-1-[4-[4-(4-phenoxybenzoyl)phenyl]sulfanylphenyl]hexan-2-ylidene]amino] acetate (CID 172988851) is [(E)-[6-(4-chlorophenyl)-1-oxo-1-[4-[4-(4-phenoxybenzoyl)phenyl]sulfanylphenyl]hexan-2-ylidene]amino] acetate.
What is the SMILES notation for [(E)-[6-(4-chlorophenyl)-1-oxo-1-[4-[4-(4-phenoxybenzoyl)phenyl]sulfanylphenyl]hexan-2-ylidene]amino] acetate?
The canonical SMILES for [(E)-[6-(4-chlorophenyl)-1-oxo-1-[4-[4-(4-phenoxybenzoyl)phenyl]sulfanylphenyl]hexan-2-ylidene]amino] acetate is CC(=O)O/N=C(\CCCCc1ccc(Cl)cc1)C(=O)c1ccc(Sc2ccc(C(=O)c3ccc(Oc4ccccc4)cc3)cc2)cc1.
What is the InChIKey of [(E)-[6-(4-chlorophenyl)-1-oxo-1-[4-[4-(4-phenoxybenzoyl)phenyl]sulfanylphenyl]hexan-2-ylidene]amino] acetate?
The InChIKey is LVXTVVJMACAEIK-SWNXMFJWSA-N. The full InChI is InChI=1S/C39H32ClNO5S/c1-27(42)46-41-37(10-6-5-7-28-11-19-32(40)20-12-28)39(44)31-17-25-36(26-18-31)47-35-23-15-30(16-24-35)38(43)29-13-21-34(22-14-29)45-33-8-3-2-4-9-33/h2-4,8-9,11-26H,5-7,10H2,1H3/b41-37+.
What are the key properties of [(E)-[6-(4-chlorophenyl)-1-oxo-1-[4-[4-(4-phenoxybenzoyl)phenyl]sulfanylphenyl]hexan-2-ylidene]amino] acetate?
[(E)-[6-(4-chlorophenyl)-1-oxo-1-[4-[4-(4-phenoxybenzoyl)phenyl]sulfanylphenyl]hexan-2-ylidene]amino] acetate has a molecular weight of 662.21 g/mol, XLogP of 10.03, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[6-(4-chlorophenyl)-1-oxo-1-[4-[4-(4-phenoxybenzoyl)phenyl]sulfanylphenyl]hexan-2-ylidene]amino] acetate is sourced from PubChem (CID 172988851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).