5-[(E)-3-(2-carboxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenolate;piperidin-1-ium

C22H26N2O5 — CID 54692122

IUPAC5-[(E)-3-(2-carboxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenolate;piperidin-1-ium
SMILESC1CC[NH2+]CC1.COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1[O-]
InChIInChI=1S/C17H15NO5.C5H11N/c1-23-15-8-6-11(10-14(15)19)7-9-16(20)18-13-5-3-2-4-12(13)17(21)22;1-2-4-6-5-3-1/h2-10,19H,1H3,(H,18,20)(H,21,22);6H,1-5H2/b9-7+;
InChIKeyOPNPUWKEHDLRDT-BXTVWIJMSA-N
MW398.46 g/mol
LogP1.85
Rot. Bonds5

About 5-[(E)-3-(2-carboxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenolate;piperidin-1-ium

5-[(E)-3-(2-carboxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenolate;piperidin-1-ium (PubChem CID 54692122) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is 5-[(E)-3-(2-carboxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenolate;piperidin-1-ium.

Molecular Properties

Compound Name5-[(E)-3-(2-carboxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenolate;piperidin-1-ium
PubChem CID54692122
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name5-[(E)-3-(2-carboxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenolate;piperidin-1-ium
SMILESC1CC[NH2+]CC1.COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1[O-]
InChIInChI=1S/C17H15NO5.C5H11N/c1-23-15-8-6-11(10-14(15)19)7-9-16(20)18-13-5-3-2-4-12(13)17(21)22;1-2-4-6-5-3-1/h2-10,19H,1H3,(H,18,20)(H,21,22);6H,1-5H2/b9-7+;
InChIKeyOPNPUWKEHDLRDT-BXTVWIJMSA-N
XLogP1.85
TPSA115.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[(E)-3-(2-carboxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenolate;piperidin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(E)-3-(4-cyclobutyloxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 67889721
2-[[(E)-3-(3-methoxy-4-phenylphenyl)prop-2-enoyl]amino]benzoic acid
CID 175283840
(E)-3-(3,4-dimethoxyphenyl)-N-[2-(piperidine-1-carbonyl)phenyl]prop-2-enamide
CID 6234232
2-[[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 89064883
2-[[(E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid;2-[[(E)-3-(4-methoxy-3-morpholin-4-ylphenyl)prop-2-enoyl]amino]benzoic acid
CID 160975961
2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 67889825
2-[[(E)-3-[3-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 135290049
2-[[(E)-3-[4-(4-hydroxy-2,4-dimethylpentan-2-yl)oxy-3-methoxyphenyl]prop-2-enoyl]amino]benzoic acid
CID 134468923
2-[[(E)-3-[3-methoxy-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid
CID 24855510
2-[3-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-methoxyphenyl]prop-2-enoylamino]benzoic acid
CID 74334429
2-[[(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]benzoic acid
CID 135290061
2-[3-(2,3-dihydro-1H-inden-5-yl)prop-2-enoylamino]benzoic acid
CID 67531419

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-(2-carboxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenolate;piperidin-1-ium?
The IUPAC name of 5-[(E)-3-(2-carboxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenolate;piperidin-1-ium (CID 54692122) is 5-[(E)-3-(2-carboxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenolate;piperidin-1-ium.
What is the SMILES notation for 5-[(E)-3-(2-carboxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenolate;piperidin-1-ium?
The canonical SMILES for 5-[(E)-3-(2-carboxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenolate;piperidin-1-ium is C1CC[NH2+]CC1.COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1[O-].
What is the InChIKey of 5-[(E)-3-(2-carboxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenolate;piperidin-1-ium?
The InChIKey is OPNPUWKEHDLRDT-BXTVWIJMSA-N. The full InChI is InChI=1S/C17H15NO5.C5H11N/c1-23-15-8-6-11(10-14(15)19)7-9-16(20)18-13-5-3-2-4-12(13)17(21)22;1-2-4-6-5-3-1/h2-10,19H,1H3,(H,18,20)(H,21,22);6H,1-5H2/b9-7+;.
What are the key properties of 5-[(E)-3-(2-carboxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenolate;piperidin-1-ium?
5-[(E)-3-(2-carboxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenolate;piperidin-1-ium has a molecular weight of 398.46 g/mol, XLogP of 1.85, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-(2-carboxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenolate;piperidin-1-ium is sourced from PubChem (CID 54692122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).