(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-pyridin-2-ylprop-2-en-1-one

C15H12ClNO3 — CID 82185234

IUPAC(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-pyridin-2-ylprop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccccn2)cc(Cl)c1O
InChIInChI=1S/C15H12ClNO3/c1-20-14-9-10(8-11(16)15(14)19)5-6-13(18)12-4-2-3-7-17-12/h2-9,19H,1H3/b6-5+
InChIKeyGRVIIHKBEGLJPZ-AATRIKPKSA-N
MW289.72 g/mol
LogP3.35
Rot. Bonds4

About (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-pyridin-2-ylprop-2-en-1-one

(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-pyridin-2-ylprop-2-en-1-one (PubChem CID 82185234) has the molecular formula C15H12ClNO3 and a molecular weight of 289.72 g/mol. Its IUPAC name is (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-pyridin-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-pyridin-2-ylprop-2-en-1-one
PubChem CID82185234
Molecular FormulaC15H12ClNO3
Molecular Weight289.72 g/mol
Exact Mass289.05
IUPAC Name(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-pyridin-2-ylprop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccccn2)cc(Cl)c1O
InChIInChI=1S/C15H12ClNO3/c1-20-14-9-10(8-11(16)15(14)19)5-6-13(18)12-4-2-3-7-17-12/h2-9,19H,1H3/b6-5+
InChIKeyGRVIIHKBEGLJPZ-AATRIKPKSA-N
XLogP3.35
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 7947778
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(2,5-dichlorophenyl)prop-2-en-1-one
CID 8858293
(E)-1-pyridin-2-yl-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 57498470
N-[3-[(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]phenyl]acetamide
CID 8858924
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 9447993
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 127051469
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 7946600
(E)-3-(3-ethoxy-4-hydroxyphenyl)-1-pyridin-2-ylprop-2-en-1-one
CID 82185212
4-[(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]benzonitrile
CID 27112248
(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-1-(2-chlorophenyl)prop-2-en-1-one
CID 8833111
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(2-chlorophenyl)prop-2-en-1-one
CID 8019492
(E)-3-(3,4-dihydroxyphenyl)-1-pyridin-2-ylprop-2-en-1-one
CID 137079315

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-pyridin-2-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-pyridin-2-ylprop-2-en-1-one (CID 82185234) is (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-pyridin-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-pyridin-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-pyridin-2-ylprop-2-en-1-one is COc1cc(/C=C/C(=O)c2ccccn2)cc(Cl)c1O.
What is the InChIKey of (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-pyridin-2-ylprop-2-en-1-one?
The InChIKey is GRVIIHKBEGLJPZ-AATRIKPKSA-N. The full InChI is InChI=1S/C15H12ClNO3/c1-20-14-9-10(8-11(16)15(14)19)5-6-13(18)12-4-2-3-7-17-12/h2-9,19H,1H3/b6-5+.
What are the key properties of (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-pyridin-2-ylprop-2-en-1-one?
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-pyridin-2-ylprop-2-en-1-one has a molecular weight of 289.72 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-pyridin-2-ylprop-2-en-1-one is sourced from PubChem (CID 82185234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).