2-[[(E)-3-[3-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]prop-2-enoyl]amino]benzoic acid

C22H22N2O4 — CID 135290049

IUPAC2-[[(E)-3-[3-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]prop-2-enoyl]amino]benzoic acid
SMILESCOc1cc(/C=C/C(=O)Nc2ccccc2C(=O)O)ccc1C1=CCNCC1
InChIInChI=1S/C22H22N2O4/c1-28-20-14-15(6-8-17(20)16-10-12-23-13-11-16)7-9-21(25)24-19-5-3-2-4-18(19)22(26)27/h2-10,14,23H,11-13H2,1H3,(H,24,25)(H,26,27)/b9-7+
InChIKeyVGRNIIKNTMNUQN-VQHVLOKHSA-N
MW378.43 g/mol
LogP3.42
Rot. Bonds6

About 2-[[(E)-3-[3-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]prop-2-enoyl]amino]benzoic acid

2-[[(E)-3-[3-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]prop-2-enoyl]amino]benzoic acid (PubChem CID 135290049) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-[[(E)-3-[3-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(E)-3-[3-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]prop-2-enoyl]amino]benzoic acid
PubChem CID135290049
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name2-[[(E)-3-[3-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]prop-2-enoyl]amino]benzoic acid
SMILESCOc1cc(/C=C/C(=O)Nc2ccccc2C(=O)O)ccc1C1=CCNCC1
InChIInChI=1S/C22H22N2O4/c1-28-20-14-15(6-8-17(20)16-10-12-23-13-11-16)7-9-21(25)24-19-5-3-2-4-18(19)22(26)27/h2-10,14,23H,11-13H2,1H3,(H,24,25)(H,26,27)/b9-7+
InChIKeyVGRNIIKNTMNUQN-VQHVLOKHSA-N
XLogP3.42
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-3-(3-methoxy-4-phenylphenyl)prop-2-enoyl]amino]benzoic acid
CID 175283840
2-[[(E)-3-(4-cyclobutyloxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 67889721
2-[[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 89064883
2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoic acid;1,1-dioxo-1,2-benzothiazol-3-one
CID 71760933
2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 67889825
5-[(E)-3-(2-carboxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenolate;piperidin-1-ium
CID 54692122
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
1-[(E)-3-[3-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]prop-2-enoyl]-2H-indazol-3-one
CID 135290019
2-[3-(2,3-dihydro-1H-inden-5-yl)prop-2-enoylamino]benzoic acid
CID 67531419
(E)-N-(2-acetylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 8749614
(E)-3-(3,4-dimethoxyphenyl)-N-[2-(piperidine-1-carbonyl)phenyl]prop-2-enamide
CID 6234232

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-[3-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 2-[[(E)-3-[3-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]prop-2-enoyl]amino]benzoic acid (CID 135290049) is 2-[[(E)-3-[3-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(E)-3-[3-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 2-[[(E)-3-[3-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]prop-2-enoyl]amino]benzoic acid is COc1cc(/C=C/C(=O)Nc2ccccc2C(=O)O)ccc1C1=CCNCC1.
What is the InChIKey of 2-[[(E)-3-[3-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]prop-2-enoyl]amino]benzoic acid?
The InChIKey is VGRNIIKNTMNUQN-VQHVLOKHSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-28-20-14-15(6-8-17(20)16-10-12-23-13-11-16)7-9-21(25)24-19-5-3-2-4-18(19)22(26)27/h2-10,14,23H,11-13H2,1H3,(H,24,25)(H,26,27)/b9-7+.
What are the key properties of 2-[[(E)-3-[3-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]prop-2-enoyl]amino]benzoic acid?
2-[[(E)-3-[3-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]prop-2-enoyl]amino]benzoic acid has a molecular weight of 378.43 g/mol, XLogP of 3.42, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-[3-methoxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 135290049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).