methyl 2-[[3-(4-methoxyphenyl)-3-oxopropylidene]amino]benzoate

C18H17NO4 — CID 4062869

IUPACmethyl 2-[[3-(4-methoxyphenyl)-3-oxopropylidene]amino]benzoate
SMILESCOC(=O)c1ccccc1/N=C/CC(=O)c1ccc(OC)cc1
InChIInChI=1S/C18H17NO4/c1-22-14-9-7-13(8-10-14)17(20)11-12-19-16-6-4-3-5-15(16)18(21)23-2/h3-10,12H,11H2,1-2H3/b19-12+
InChIKeyBVKMRWAESXFNGF-XDHOZWIPSA-N
MW311.34 g/mol
LogP3.46
Rot. Bonds6

About methyl 2-[[3-(4-methoxyphenyl)-3-oxopropylidene]amino]benzoate

methyl 2-[[3-(4-methoxyphenyl)-3-oxopropylidene]amino]benzoate (PubChem CID 4062869) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is methyl 2-[[3-(4-methoxyphenyl)-3-oxopropylidene]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-(4-methoxyphenyl)-3-oxopropylidene]amino]benzoate
PubChem CID4062869
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Namemethyl 2-[[3-(4-methoxyphenyl)-3-oxopropylidene]amino]benzoate
SMILESCOC(=O)c1ccccc1/N=C/CC(=O)c1ccc(OC)cc1
InChIInChI=1S/C18H17NO4/c1-22-14-9-7-13(8-10-14)17(20)11-12-19-16-6-4-3-5-15(16)18(21)23-2/h3-10,12H,11H2,1-2H3/b19-12+
InChIKeyBVKMRWAESXFNGF-XDHOZWIPSA-N
XLogP3.46
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[(2R)-3-(4-methoxyphenyl)-2-methylpropylidene]amino]benzoate
CID 129361915
4-[[3-(4-methoxyphenyl)-3-oxopropylidene]amino]benzoic acid
CID 7584169
methyl 4-[(3-oxo-3-phenylpropylidene)amino]benzoate
CID 91896741
methyl 2-[[4-(4-methoxyphenyl)-2,4-dioxobutanoyl]amino]benzoate
CID 177254221
3-(2,4-dimethoxyphenyl)imino-1-(4-methylphenyl)propan-1-one
CID 7208289
methyl 2-[3-(4-propan-2-ylphenyl)butylideneamino]benzoate
CID 133112742
methyl 2-[2-(4-methoxyphenyl)acetyl]benzoate
CID 14946047
1-(4-methoxyphenyl)-3-[(4-methyl-2-pyridinyl)imino]propan-1-one
CID 91899582
anisole;methyl 4-methoxybenzoate
CID 158093995
1-(4-methoxyphenyl)-4-naphthalen-1-ylbutane-1,4-dione
CID 14529191
1-(4-ethylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 18428800
methyl 2-[(cyanoamino)methylideneamino]benzoate
CID 12683019

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(4-methoxyphenyl)-3-oxopropylidene]amino]benzoate?
The IUPAC name of methyl 2-[[3-(4-methoxyphenyl)-3-oxopropylidene]amino]benzoate (CID 4062869) is methyl 2-[[3-(4-methoxyphenyl)-3-oxopropylidene]amino]benzoate.
What is the SMILES notation for methyl 2-[[3-(4-methoxyphenyl)-3-oxopropylidene]amino]benzoate?
The canonical SMILES for methyl 2-[[3-(4-methoxyphenyl)-3-oxopropylidene]amino]benzoate is COC(=O)c1ccccc1/N=C/CC(=O)c1ccc(OC)cc1.
What is the InChIKey of methyl 2-[[3-(4-methoxyphenyl)-3-oxopropylidene]amino]benzoate?
The InChIKey is BVKMRWAESXFNGF-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H17NO4/c1-22-14-9-7-13(8-10-14)17(20)11-12-19-16-6-4-3-5-15(16)18(21)23-2/h3-10,12H,11H2,1-2H3/b19-12+.
What are the key properties of methyl 2-[[3-(4-methoxyphenyl)-3-oxopropylidene]amino]benzoate?
methyl 2-[[3-(4-methoxyphenyl)-3-oxopropylidene]amino]benzoate has a molecular weight of 311.34 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(4-methoxyphenyl)-3-oxopropylidene]amino]benzoate is sourced from PubChem (CID 4062869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).