3-[[3-[4-(carboxymethoxy)-3-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid

C21H18N2O7 — CID 4557211

IUPAC3-[[3-[4-(carboxymethoxy)-3-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid
SMILESCCOc1cc(C=C(C#N)C(=O)Nc2cccc(C(=O)O)c2)ccc1OCC(=O)O
InChIInChI=1S/C21H18N2O7/c1-2-29-18-9-13(6-7-17(18)30-12-19(24)25)8-15(11-22)20(26)23-16-5-3-4-14(10-16)21(27)28/h3-10H,2,12H2,1H3,(H,23,26)(H,24,25)(H,27,28)
InChIKeyZBSUMFQYNMOGBY-UHFFFAOYSA-N
MW410.38 g/mol
LogP2.79
Rot. Bonds9

About 3-[[3-[4-(carboxymethoxy)-3-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid

3-[[3-[4-(carboxymethoxy)-3-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid (PubChem CID 4557211) has the molecular formula C21H18N2O7 and a molecular weight of 410.38 g/mol. Its IUPAC name is 3-[[3-[4-(carboxymethoxy)-3-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[3-[4-(carboxymethoxy)-3-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid
PubChem CID4557211
Molecular FormulaC21H18N2O7
Molecular Weight410.38 g/mol
Exact Mass410.11
IUPAC Name3-[[3-[4-(carboxymethoxy)-3-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid
SMILESCCOc1cc(C=C(C#N)C(=O)Nc2cccc(C(=O)O)c2)ccc1OCC(=O)O
InChIInChI=1S/C21H18N2O7/c1-2-29-18-9-13(6-7-17(18)30-12-19(24)25)8-15(11-22)20(26)23-16-5-3-4-14(10-16)21(27)28/h3-10H,2,12H2,1H3,(H,23,26)(H,24,25)(H,27,28)
InChIKeyZBSUMFQYNMOGBY-UHFFFAOYSA-N
XLogP2.79
TPSA145.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

3-[[(E)-2-cyano-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 2372207
(Z)-2-cyano-3-(3-ethoxy-4-methoxyphenyl)-N-phenylprop-2-enamide
CID 99915300
2-[2-bromo-4-[(E)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 1268974
2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide
CID 5013466
2-cyano-3-(3,4-diethoxyphenyl)-N-(4-methylphenyl)prop-2-enamide
CID 75895568
4-[2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid
CID 877034
2-cyano-3-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
CID 4619988
(E)-2-cyano-3-[3-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 126050204
3-[[4-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 94842961
5-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-ethoxybenzoic acid
CID 126157948
2-[4-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]acetic acid
CID 126079535
2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-6-ethoxyphenoxy]acetic acid
CID 126056535

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[4-(carboxymethoxy)-3-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid?
The IUPAC name of 3-[[3-[4-(carboxymethoxy)-3-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid (CID 4557211) is 3-[[3-[4-(carboxymethoxy)-3-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[3-[4-(carboxymethoxy)-3-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 3-[[3-[4-(carboxymethoxy)-3-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid is CCOc1cc(C=C(C#N)C(=O)Nc2cccc(C(=O)O)c2)ccc1OCC(=O)O.
What is the InChIKey of 3-[[3-[4-(carboxymethoxy)-3-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid?
The InChIKey is ZBSUMFQYNMOGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O7/c1-2-29-18-9-13(6-7-17(18)30-12-19(24)25)8-15(11-22)20(26)23-16-5-3-4-14(10-16)21(27)28/h3-10H,2,12H2,1H3,(H,23,26)(H,24,25)(H,27,28).
What are the key properties of 3-[[3-[4-(carboxymethoxy)-3-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid?
3-[[3-[4-(carboxymethoxy)-3-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid has a molecular weight of 410.38 g/mol, XLogP of 2.79, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[4-(carboxymethoxy)-3-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 4557211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).