methyl 4-[(3-oxo-3-phenylpropylidene)amino]benzoate

C17H15NO3 — CID 91896741

IUPACmethyl 4-[(3-oxo-3-phenylpropylidene)amino]benzoate
SMILESCOC(=O)c1ccc(/N=C/CC(=O)c2ccccc2)cc1
InChIInChI=1S/C17H15NO3/c1-21-17(20)14-7-9-15(10-8-14)18-12-11-16(19)13-5-3-2-4-6-13/h2-10,12H,11H2,1H3/b18-12+
InChIKeyQYBRKOLZTMIJBO-LDADJPATSA-N
MW281.31 g/mol
LogP3.45
Rot. Bonds5

About methyl 4-[(3-oxo-3-phenylpropylidene)amino]benzoate

methyl 4-[(3-oxo-3-phenylpropylidene)amino]benzoate (PubChem CID 91896741) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is methyl 4-[(3-oxo-3-phenylpropylidene)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-oxo-3-phenylpropylidene)amino]benzoate
PubChem CID91896741
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Namemethyl 4-[(3-oxo-3-phenylpropylidene)amino]benzoate
SMILESCOC(=O)c1ccc(/N=C/CC(=O)c2ccccc2)cc1
InChIInChI=1S/C17H15NO3/c1-21-17(20)14-7-9-15(10-8-14)18-12-11-16(19)13-5-3-2-4-6-13/h2-10,12H,11H2,1H3/b18-12+
InChIKeyQYBRKOLZTMIJBO-LDADJPATSA-N
XLogP3.45
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[[3-(4-methoxyphenyl)-3-oxopropylidene]amino]benzoic acid
CID 7584169
3-[4-(3-hydroxypropoxy)phenyl]imino-1-phenylpropan-1-one
CID 123927854
methyl 2-[[3-(4-methoxyphenyl)-3-oxopropylidene]amino]benzoate
CID 4062869
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
ethane;methoxymethane;methyl benzoate
CID 90999424
methyl 4-[(E)-3-phenyliminoprop-1-enyl]benzoate
CID 11514500
methyl 4-(3-phenylpropanoyl)benzoate
CID 11184731
methyl benzoate;pentane
CID 142510193
methyl benzoate azide
CID 161139797
methyl 4-[[4-[2-[4-[(4-methoxycarbonylphenyl)methylideneamino]phenyl]ethyl]phenyl]iminomethyl]benzoate
CID 2642368
methyl benzoate;2-methylpropan-1-ol
CID 69407319

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-oxo-3-phenylpropylidene)amino]benzoate?
The IUPAC name of methyl 4-[(3-oxo-3-phenylpropylidene)amino]benzoate (CID 91896741) is methyl 4-[(3-oxo-3-phenylpropylidene)amino]benzoate.
What is the SMILES notation for methyl 4-[(3-oxo-3-phenylpropylidene)amino]benzoate?
The canonical SMILES for methyl 4-[(3-oxo-3-phenylpropylidene)amino]benzoate is COC(=O)c1ccc(/N=C/CC(=O)c2ccccc2)cc1.
What is the InChIKey of methyl 4-[(3-oxo-3-phenylpropylidene)amino]benzoate?
The InChIKey is QYBRKOLZTMIJBO-LDADJPATSA-N. The full InChI is InChI=1S/C17H15NO3/c1-21-17(20)14-7-9-15(10-8-14)18-12-11-16(19)13-5-3-2-4-6-13/h2-10,12H,11H2,1H3/b18-12+.
What are the key properties of methyl 4-[(3-oxo-3-phenylpropylidene)amino]benzoate?
methyl 4-[(3-oxo-3-phenylpropylidene)amino]benzoate has a molecular weight of 281.31 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-oxo-3-phenylpropylidene)amino]benzoate is sourced from PubChem (CID 91896741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).