3-(3-chlorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoic acid

C15H12ClNO3 — CID 150700300

IUPAC3-(3-chlorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoic acid
SMILESO=C(O)C(=Cc1cccc(Cl)c1)C(O)c1cccnc1
InChIInChI=1S/C15H12ClNO3/c16-12-5-1-3-10(7-12)8-13(15(19)20)14(18)11-4-2-6-17-9-11/h1-9,14,18H,(H,19,20)
InChIKeyJLSPUCCEYBWKLK-UHFFFAOYSA-N
MW289.72 g/mol
LogP2.94
Rot. Bonds4

About 3-(3-chlorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoic acid

3-(3-chlorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoic acid (PubChem CID 150700300) has the molecular formula C15H12ClNO3 and a molecular weight of 289.72 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-(3-chlorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoic acid
PubChem CID150700300
Molecular FormulaC15H12ClNO3
Molecular Weight289.72 g/mol
Exact Mass289.05
IUPAC Name3-(3-chlorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoic acid
SMILESO=C(O)C(=Cc1cccc(Cl)c1)C(O)c1cccnc1
InChIInChI=1S/C15H12ClNO3/c16-12-5-1-3-10(7-12)8-13(15(19)20)14(18)11-4-2-6-17-9-11/h1-9,14,18H,(H,19,20)
InChIKeyJLSPUCCEYBWKLK-UHFFFAOYSA-N
XLogP2.94
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(trifluoromethyl)phenyl]methyl (Z)-2-[hydroxy(pyridin-3-yl)methyl]-3-phenylprop-2-enoate
CID 11560641
3-(3-chlorophenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 4079633
(Z)-3-(3-chlorophenyl)-2-fluoroprop-2-enoic acid
CID 122235656
1-hydroxy-1-pyridin-3-ylpropan-2-one
CID 12549519
2-bromo-1-(3-chlorophenyl)-2-pyridin-3-ylethanone;hydrobromide
CID 22282365
(E)-1-(4-chlorophenyl)-2-[(3-chlorophenyl)methyl]-3-pyridin-3-ylprop-1-ene-1,3-diol
CID 143201409
sodium 2-hydroxy-2-pyridin-3-ylacetate
CID 159760700
(Z,1R)-3-phenyl-1-pyridin-3-ylprop-2-en-1-ol
CID 97304511
(E)-3-(3-chlorophenyl)-N-pyridin-3-ylprop-2-enamide
CID 6073794
3-(3-chlorophenyl)-2-pyridin-2-ylprop-2-enoic acid
CID 145381861
N,2-dihydroxy-2-pyridin-3-ylacetamide
CID 131036092
(3,5-dichlorophenyl)-pyridin-3-ylmethanol
CID 63900537

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoic acid?
The IUPAC name of 3-(3-chlorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoic acid (CID 150700300) is 3-(3-chlorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoic acid.
What is the SMILES notation for 3-(3-chlorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoic acid?
The canonical SMILES for 3-(3-chlorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoic acid is O=C(O)C(=Cc1cccc(Cl)c1)C(O)c1cccnc1.
What is the InChIKey of 3-(3-chlorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoic acid?
The InChIKey is JLSPUCCEYBWKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO3/c16-12-5-1-3-10(7-12)8-13(15(19)20)14(18)11-4-2-6-17-9-11/h1-9,14,18H,(H,19,20).
What are the key properties of 3-(3-chlorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoic acid?
3-(3-chlorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoic acid has a molecular weight of 289.72 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoic acid is sourced from PubChem (CID 150700300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).