(2Z)-2-phenylmethoxyimino-1-(4-phenylsulfanylphenyl)octan-1-one

C27H29NO2S — CID 172847601

IUPAC(2Z)-2-phenylmethoxyimino-1-(4-phenylsulfanylphenyl)octan-1-one
SMILESCCCCCC/C(=N/OCc1ccccc1)C(=O)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C27H29NO2S/c1-2-3-4-11-16-26(28-30-21-22-12-7-5-8-13-22)27(29)23-17-19-25(20-18-23)31-24-14-9-6-10-15-24/h5-10,12-15,17-20H,2-4,11,16,21H2,1H3/b28-26-
InChIKeyXQEOHFQIDHWQFK-SGEDCAFJSA-N
MW431.60 g/mol
LogP7.56
Rot. Bonds12

About (2Z)-2-phenylmethoxyimino-1-(4-phenylsulfanylphenyl)octan-1-one

(2Z)-2-phenylmethoxyimino-1-(4-phenylsulfanylphenyl)octan-1-one (PubChem CID 172847601) has the molecular formula C27H29NO2S and a molecular weight of 431.60 g/mol. Its IUPAC name is (2Z)-2-phenylmethoxyimino-1-(4-phenylsulfanylphenyl)octan-1-one.

Molecular Properties

Compound Name(2Z)-2-phenylmethoxyimino-1-(4-phenylsulfanylphenyl)octan-1-one
PubChem CID172847601
Molecular FormulaC27H29NO2S
Molecular Weight431.60 g/mol
Exact Mass431.19
IUPAC Name(2Z)-2-phenylmethoxyimino-1-(4-phenylsulfanylphenyl)octan-1-one
SMILESCCCCCC/C(=N/OCc1ccccc1)C(=O)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C27H29NO2S/c1-2-3-4-11-16-26(28-30-21-22-12-7-5-8-13-22)27(29)23-17-19-25(20-18-23)31-24-14-9-6-10-15-24/h5-10,12-15,17-20H,2-4,11,16,21H2,1H3/b28-26-
InChIKeyXQEOHFQIDHWQFK-SGEDCAFJSA-N
XLogP7.56
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.60
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] methanesulfonate
CID 123741908
[(E)-[1-oxo-1-(4-phenylsulfanylphenyl)heptan-2-ylidene]amino] benzoate
CID 59248448
[[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino]methyl benzoate
CID 146700353
trimethylsilyl 2-phenylmethoxyiminooctanoate
CID 561576
[(E)-[1-oxo-1-(4-phenylsulfanylphenyl)octan-2-ylidene]amino] (Z)-2-ethenylsulfanylbut-2-enoate
CID 143968424
[(E)-[3-cyclopropyl-1-oxo-1-(4-phenylsulfanylphenyl)propan-2-ylidene]amino] octanoate
CID 118902049
[(Z)-[1-[4-[4-(naphthalene-2-carbonyl)phenyl]sulfanylphenyl]-1-oxooctan-2-ylidene]amino] benzoate
CID 118360141
[(E)-(1-oxo-1-phenyloctan-2-ylidene)amino] benzoate
CID 164704501
[[1-oxo-1-(4-phenylsulfanylsulfonylphenyl)octan-2-ylidene]amino] benzoate
CID 175013412
[[1-(4-benzoylphenyl)-1-oxoheptan-2-ylidene]amino] benzoate
CID 87071558
[[1-oxo-1-(4-thiophen-3-ylphenyl)octan-2-ylidene]amino] benzoate
CID 174717450
(4-phenylsulfanylphenyl) octanoate
CID 173421356

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-phenylmethoxyimino-1-(4-phenylsulfanylphenyl)octan-1-one?
The IUPAC name of (2Z)-2-phenylmethoxyimino-1-(4-phenylsulfanylphenyl)octan-1-one (CID 172847601) is (2Z)-2-phenylmethoxyimino-1-(4-phenylsulfanylphenyl)octan-1-one.
What is the SMILES notation for (2Z)-2-phenylmethoxyimino-1-(4-phenylsulfanylphenyl)octan-1-one?
The canonical SMILES for (2Z)-2-phenylmethoxyimino-1-(4-phenylsulfanylphenyl)octan-1-one is CCCCCC/C(=N/OCc1ccccc1)C(=O)c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of (2Z)-2-phenylmethoxyimino-1-(4-phenylsulfanylphenyl)octan-1-one?
The InChIKey is XQEOHFQIDHWQFK-SGEDCAFJSA-N. The full InChI is InChI=1S/C27H29NO2S/c1-2-3-4-11-16-26(28-30-21-22-12-7-5-8-13-22)27(29)23-17-19-25(20-18-23)31-24-14-9-6-10-15-24/h5-10,12-15,17-20H,2-4,11,16,21H2,1H3/b28-26-.
What are the key properties of (2Z)-2-phenylmethoxyimino-1-(4-phenylsulfanylphenyl)octan-1-one?
(2Z)-2-phenylmethoxyimino-1-(4-phenylsulfanylphenyl)octan-1-one has a molecular weight of 431.60 g/mol, XLogP of 7.56, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-phenylmethoxyimino-1-(4-phenylsulfanylphenyl)octan-1-one is sourced from PubChem (CID 172847601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).