2-[[(E)-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]prop-2-enoyl]amino]benzoic acid

C17H16N2O5 — CID 11529967

IUPAC2-[[(E)-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]prop-2-enoyl]amino]benzoic acid
SMILESCc1ncc(CO)c(/C=C/C(=O)Nc2ccccc2C(=O)O)c1O
InChIInChI=1S/C17H16N2O5/c1-10-16(22)12(11(9-20)8-18-10)6-7-15(21)19-14-5-3-2-4-13(14)17(23)24/h2-8,20,22H,9H2,1H3,(H,19,21)(H,23,24)/b7-6+
InChIKeyHOKGGLNJAWWSHC-VOTSOKGWSA-N
MW328.32 g/mol
LogP1.94
Rot. Bonds5

About 2-[[(E)-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]prop-2-enoyl]amino]benzoic acid

2-[[(E)-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]prop-2-enoyl]amino]benzoic acid (PubChem CID 11529967) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is 2-[[(E)-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(E)-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]prop-2-enoyl]amino]benzoic acid
PubChem CID11529967
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Name2-[[(E)-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]prop-2-enoyl]amino]benzoic acid
SMILESCc1ncc(CO)c(/C=C/C(=O)Nc2ccccc2C(=O)O)c1O
InChIInChI=1S/C17H16N2O5/c1-10-16(22)12(11(9-20)8-18-10)6-7-15(21)19-14-5-3-2-4-13(14)17(23)24/h2-8,20,22H,9H2,1H3,(H,19,21)(H,23,24)/b7-6+
InChIKeyHOKGGLNJAWWSHC-VOTSOKGWSA-N
XLogP1.94
TPSA119.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[(E)-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]prop-2-enoyl]amino]benzoic acid with MolForge

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Related Compounds

2-[3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]prop-2-enoylamino]benzoic acid
CID 72996507
2-[3-(4-methylphenyl)prop-2-enoylamino]benzoic acid
CID 54292145
1-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]hex-1-en-3-one
CID 164608540
2-(3-pyridin-3-ylprop-2-enoylamino)benzoic acid
CID 68947325
2-[[(E)-3-(4-propylphenyl)prop-2-enoyl]amino]benzoic acid
CID 11573155
5-(hydroxymethyl)-4-(3-hydroxyprop-1-enyl)-2-methylpyridin-3-ol
CID 169454499
2-fluoro-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
CID 772263
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
N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-phenoxybenzamide
CID 135804202
2-(3-phenylprop-2-enoylamino)benzoate
CID 6935692
2-[[(E)-3-[3-methoxy-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid
CID 24855510

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 2-[[(E)-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]prop-2-enoyl]amino]benzoic acid (CID 11529967) is 2-[[(E)-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(E)-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 2-[[(E)-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]prop-2-enoyl]amino]benzoic acid is Cc1ncc(CO)c(/C=C/C(=O)Nc2ccccc2C(=O)O)c1O.
What is the InChIKey of 2-[[(E)-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]prop-2-enoyl]amino]benzoic acid?
The InChIKey is HOKGGLNJAWWSHC-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-10-16(22)12(11(9-20)8-18-10)6-7-15(21)19-14-5-3-2-4-13(14)17(23)24/h2-8,20,22H,9H2,1H3,(H,19,21)(H,23,24)/b7-6+.
What are the key properties of 2-[[(E)-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]prop-2-enoyl]amino]benzoic acid?
2-[[(E)-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]prop-2-enoyl]amino]benzoic acid has a molecular weight of 328.32 g/mol, XLogP of 1.94, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 11529967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).