[(2-oxo-1-phenylpropylidene)amino] benzoate

C16H13NO3 — CID 73178192

IUPAC[(2-oxo-1-phenylpropylidene)amino] benzoate
SMILESCC(=O)C(=NOC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H13NO3/c1-12(18)15(13-8-4-2-5-9-13)17-20-16(19)14-10-6-3-7-11-14/h2-11H,1H3
InChIKeyZOAQFMFPQPHXBN-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.84
Rot. Bonds4

About [(2-oxo-1-phenylpropylidene)amino] benzoate

[(2-oxo-1-phenylpropylidene)amino] benzoate (PubChem CID 73178192) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is [(2-oxo-1-phenylpropylidene)amino] benzoate.

Molecular Properties

Compound Name[(2-oxo-1-phenylpropylidene)amino] benzoate
PubChem CID73178192
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Name[(2-oxo-1-phenylpropylidene)amino] benzoate
SMILESCC(=O)C(=NOC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H13NO3/c1-12(18)15(13-8-4-2-5-9-13)17-20-16(19)14-10-6-3-7-11-14/h2-11H,1H3
InChIKeyZOAQFMFPQPHXBN-UHFFFAOYSA-N
XLogP2.84
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2,5-Cyclohexadiene-1,4-dione, 1,4-bis(O-benzoyloxime)
CID 67122
4-Phenyl-1H-2,3-benzoxazin-1-one
CID 262685
4-Benzylidene-3-phenyl-4H-isoxazol-5-one
CID 900897
benzaldehyde O-benzoyloxime
CID 11206881
Poloxin
CID 9613592
4-fluorobenzaldehyde O-benzoyloxime
CID 11368513
3,4-difluorobenzaldehyde O-benzoyloxime
CID 11470979
1-[({[4-(Tert-butyl)cyclohexyliden]amino}oxy)carbonyl]-4-fluorobenzene
CID 1474470
1-(4-methylphenyl)ethanone O-(2-bromobenzoyl)oxime
CID 5396252
[(Z)-[1-(4-bromophenyl)-1-oxopropan-2-ylidene]amino] 4-methylbenzoate
CID 5879493
3-(4-methylphenyl)-4-(3-phenyl-2-propen-1-ylidene)-5(4H)-isoxazolone
CID 2263521
(Propan-2-ylideneamino) 4-phenylbenzoate
CID 702521

Frequently Asked Questions

What is the IUPAC name of [(2-oxo-1-phenylpropylidene)amino] benzoate?
The IUPAC name of [(2-oxo-1-phenylpropylidene)amino] benzoate (CID 73178192) is [(2-oxo-1-phenylpropylidene)amino] benzoate.
What is the SMILES notation for [(2-oxo-1-phenylpropylidene)amino] benzoate?
The canonical SMILES for [(2-oxo-1-phenylpropylidene)amino] benzoate is CC(=O)C(=NOC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2-oxo-1-phenylpropylidene)amino] benzoate?
The InChIKey is ZOAQFMFPQPHXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3/c1-12(18)15(13-8-4-2-5-9-13)17-20-16(19)14-10-6-3-7-11-14/h2-11H,1H3.
What are the key properties of [(2-oxo-1-phenylpropylidene)amino] benzoate?
[(2-oxo-1-phenylpropylidene)amino] benzoate has a molecular weight of 267.28 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-oxo-1-phenylpropylidene)amino] benzoate is sourced from PubChem (CID 73178192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).