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

C17H14NO4- — CID 7348792

IUPAC3-[[(Z)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate
SMILESCOc1ccc(C(=O)/C=C\Nc2cccc(C(=O)[O-])c2)cc1
InChIInChI=1S/C17H15NO4/c1-22-15-7-5-12(6-8-15)16(19)9-10-18-14-4-2-3-13(11-14)17(20)21/h2-11,18H,1H3,(H,20,21)/p-1/b10-9-
InChIKeyDDSFSUXALANNJO-KTKRTIGZSA-M
MW296.30 g/mol
LogP1.87
Rot. Bonds6

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

3-[[(Z)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate (PubChem CID 7348792) has the molecular formula C17H14NO4- and a molecular weight of 296.30 g/mol. Its IUPAC name is 3-[[(Z)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate.

Molecular Properties

Compound Name3-[[(Z)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate
PubChem CID7348792
Molecular FormulaC17H14NO4-
Molecular Weight296.30 g/mol
Exact Mass296.09
IUPAC Name3-[[(Z)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate
SMILESCOc1ccc(C(=O)/C=C\Nc2cccc(C(=O)[O-])c2)cc1
InChIInChI=1S/C17H15NO4/c1-22-15-7-5-12(6-8-15)16(19)9-10-18-14-4-2-3-13(11-14)17(20)21/h2-11,18H,1H3,(H,20,21)/p-1/b10-9-
InChIKeyDDSFSUXALANNJO-KTKRTIGZSA-M
XLogP1.87
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(E)-1-(4-methoxyphenyl)-3-(4-phenyldiazenylanilino)prop-2-en-1-one
CID 39346380
(E)-3-(3-chloro-4-methylanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 6025582
(E)-1-(4-methoxyphenyl)-3-[(6-methyl-2-pyridinyl)amino]prop-2-en-1-one
CID 162787515
1-(4-methoxyphenyl)-3-(methylamino)prop-2-en-1-one
CID 135086544
(Z)-3-(3-chloroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 98392202
ethyl 3-[[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 39346398
(E)-1-(4-butoxyphenyl)-3-(3-chloroanilino)prop-2-en-1-one
CID 51045711
(E)-1-(4-chlorophenyl)-3-[4-(3-methoxyphenoxy)anilino]prop-2-en-1-one
CID 6306090
3-(2-methoxyanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 758643
1-(4-tert-butylphenyl)-3-[4-(4-methoxyphenoxy)anilino]prop-2-en-1-one
CID 171156907
(E)-3-[4-(3-methoxyphenoxy)anilino]-1-(4-phenylphenyl)prop-2-en-1-one
CID 126092569
ethane;(Z)-3-(3-hydroxyanilino)-1-phenylprop-2-en-1-one
CID 145409740

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate?
The IUPAC name of 3-[[(Z)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate (CID 7348792) is 3-[[(Z)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate.
What is the SMILES notation for 3-[[(Z)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate?
The canonical SMILES for 3-[[(Z)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate is COc1ccc(C(=O)/C=C\Nc2cccc(C(=O)[O-])c2)cc1.
What is the InChIKey of 3-[[(Z)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate?
The InChIKey is DDSFSUXALANNJO-KTKRTIGZSA-M. The full InChI is InChI=1S/C17H15NO4/c1-22-15-7-5-12(6-8-15)16(19)9-10-18-14-4-2-3-13(11-14)17(20)21/h2-11,18H,1H3,(H,20,21)/p-1/b10-9-.
What are the key properties of 3-[[(Z)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate?
3-[[(Z)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate has a molecular weight of 296.30 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate is sourced from PubChem (CID 7348792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).