methyl 2-[[(Z)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate

C18H17NO4 — CID 101360662

IUPACmethyl 2-[[(Z)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate
SMILESCOC(=O)c1ccccc1N/C=C\C(=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/h3-12,19H,1-2H3/b12-11-
InChIKeyABGGTODHLFRTEJ-QXMHVHEDSA-N
MW311.34 g/mol
LogP3.29
Rot. Bonds6

About methyl 2-[[(Z)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate

methyl 2-[[(Z)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate (PubChem CID 101360662) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is methyl 2-[[(Z)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(Z)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate
PubChem CID101360662
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Namemethyl 2-[[(Z)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate
SMILESCOC(=O)c1ccccc1N/C=C\C(=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/h3-12,19H,1-2H3/b12-11-
InChIKeyABGGTODHLFRTEJ-QXMHVHEDSA-N
XLogP3.29
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[[(Z)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate with MolForge

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Related Compounds

3-(2-methoxyanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 758643
3-(2-acetylanilino)-1-(4-phenoxyphenyl)prop-2-en-1-one
CID 1481555
1-(4-methoxyphenyl)-3-(quinolin-8-ylamino)prop-2-en-1-one
CID 598063
(E)-3-(2-chloro-5-methoxyanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 27013706
dimethyl 2-[[(E)-3-(4-ethoxyphenyl)-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate
CID 46858592
(E)-3-(2-benzoylanilino)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 46858582
(Z)-3-(2-benzoyl-5-chloroanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 7285285
1-(4-methoxyphenyl)-3-(methylamino)prop-2-en-1-one
CID 135086544
3-(2-methoxyanilino)-1-(4-phenylphenyl)prop-2-en-1-one
CID 799151
(E)-3-(4-chloro-2-methylanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 6188155
3-(2-chloro-5-methylanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 818487
(E)-1-(4-methoxyphenyl)-3-(4-phenyldiazenylanilino)prop-2-en-1-one
CID 39346380

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(Z)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate?
The IUPAC name of methyl 2-[[(Z)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate (CID 101360662) is methyl 2-[[(Z)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(Z)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(Z)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate is COC(=O)c1ccccc1N/C=C\C(=O)c1ccc(OC)cc1.
What is the InChIKey of methyl 2-[[(Z)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate?
The InChIKey is ABGGTODHLFRTEJ-QXMHVHEDSA-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/h3-12,19H,1-2H3/b12-11-.
What are the key properties of methyl 2-[[(Z)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate?
methyl 2-[[(Z)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate has a molecular weight of 311.34 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(Z)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate is sourced from PubChem (CID 101360662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).