methyl 3-[[(E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]amino]benzoate

C21H20N2O4 — CID 19177137

IUPACmethyl 3-[[(E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCCCOc1ccc(/C=C(\C#N)C(=O)Nc2cccc(C(=O)OC)c2)cc1
InChIInChI=1S/C21H20N2O4/c1-3-11-27-19-9-7-15(8-10-19)12-17(14-22)20(24)23-18-6-4-5-16(13-18)21(25)26-2/h4-10,12-13H,3,11H2,1-2H3,(H,23,24)/b17-12+
InChIKeyXOQQUYPDSAWPOT-SFQUDFHCSA-N
MW364.40 g/mol
LogP3.81
Rot. Bonds7

About methyl 3-[[(E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]amino]benzoate

methyl 3-[[(E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]amino]benzoate (PubChem CID 19177137) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is methyl 3-[[(E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]amino]benzoate
PubChem CID19177137
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Namemethyl 3-[[(E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCCCOc1ccc(/C=C(\C#N)C(=O)Nc2cccc(C(=O)OC)c2)cc1
InChIInChI=1S/C21H20N2O4/c1-3-11-27-19-9-7-15(8-10-19)12-17(14-22)20(24)23-18-6-4-5-16(13-18)21(25)26-2/h4-10,12-13H,3,11H2,1-2H3,(H,23,24)/b17-12+
InChIKeyXOQQUYPDSAWPOT-SFQUDFHCSA-N
XLogP3.81
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[[(E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19174970
methyl 4-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoate
CID 2208505
methyl 4-[(Z)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]benzoate
CID 124551858
2-cyano-3-(4-ethoxyphenyl)-N-(3-methylphenyl)prop-2-enamide
CID 3828675
(E)-2-cyano-N-(4-propan-2-yloxyphenyl)-3-(4-propoxyphenyl)prop-2-enamide
CID 19177133
(E)-2-cyano-N-methyl-3-(4-propoxyphenyl)prop-2-enamide
CID 29424540
2-methylpropyl 4-[[2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]amino]benzoate
CID 2792669
(Z)-2-cyano-3-(4-ethoxyphenyl)-N-[3-(hydroxymethyl)phenyl]prop-2-enamide
CID 110885024
4-[[(E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 7970184
2-cyano-3-(4-ethoxyphenyl)-N-(3-propan-2-yloxyphenyl)prop-2-enamide
CID 165344868
(E)-3-(4-butoxyphenyl)-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
CID 19175266
3-[[2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 3921297

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 3-[[(E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]amino]benzoate (CID 19177137) is methyl 3-[[(E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[(E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[(E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]amino]benzoate is CCCOc1ccc(/C=C(\C#N)C(=O)Nc2cccc(C(=O)OC)c2)cc1.
What is the InChIKey of methyl 3-[[(E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]amino]benzoate?
The InChIKey is XOQQUYPDSAWPOT-SFQUDFHCSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-3-11-27-19-9-7-15(8-10-19)12-17(14-22)20(24)23-18-6-4-5-16(13-18)21(25)26-2/h4-10,12-13H,3,11H2,1-2H3,(H,23,24)/b17-12+.
What are the key properties of methyl 3-[[(E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]amino]benzoate?
methyl 3-[[(E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]amino]benzoate has a molecular weight of 364.40 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 19177137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).