(E)-1-(5-chloro-2,4-dimethoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one

C16H14ClNO3 — CID 25336215

IUPAC(E)-1-(5-chloro-2,4-dimethoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one
SMILESCOc1cc(OC)c(C(=O)/C=C/c2cccnc2)cc1Cl
InChIInChI=1S/C16H14ClNO3/c1-20-15-9-16(21-2)13(17)8-12(15)14(19)6-5-11-4-3-7-18-10-11/h3-10H,1-2H3/b6-5+
InChIKeyDRIXJEGYOGCKIC-AATRIKPKSA-N
MW303.75 g/mol
LogP3.65
Rot. Bonds5

About (E)-1-(5-chloro-2,4-dimethoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one

(E)-1-(5-chloro-2,4-dimethoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one (PubChem CID 25336215) has the molecular formula C16H14ClNO3 and a molecular weight of 303.75 g/mol. Its IUPAC name is (E)-1-(5-chloro-2,4-dimethoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-chloro-2,4-dimethoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one
PubChem CID25336215
Molecular FormulaC16H14ClNO3
Molecular Weight303.75 g/mol
Exact Mass303.07
IUPAC Name(E)-1-(5-chloro-2,4-dimethoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one
SMILESCOc1cc(OC)c(C(=O)/C=C/c2cccnc2)cc1Cl
InChIInChI=1S/C16H14ClNO3/c1-20-15-9-16(21-2)13(17)8-12(15)14(19)6-5-11-4-3-7-18-10-11/h3-10H,1-2H3/b6-5+
InChIKeyDRIXJEGYOGCKIC-AATRIKPKSA-N
XLogP3.65
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-Dimethoxyphenyl)-3-(3-pyridinyl)-2-propen-1-one
CID 5720628
Dilmefone
CID 6445006
1-(2-Hydroxy-4-methoxyphenyl)-3-(2-pyridinyl)-1-propanone
CID 49869549
[6-chloro-4-methyl-2-oxo-3-(pyridin-4-ylmethyl)chromen-7-yl] N,N-dimethylcarbamate
CID 21024397
2-(3,5-Dichloro-pyridin-4-yl)-1-(2,3,4-trimethoxy-phenyl)-ethanone
CID 22734050
(E)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]-3-pyridin-2-ylprop-2-en-1-one
CID 25128776
(E)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]-3-pyridin-4-ylprop-2-en-1-one
CID 25133922
3-(Pyridin-3-yl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 44591967
2-(2,4-Dimethoxyphenyl)-2-oxoethyl 2-chloropyridine-3-carboxylate
CID 2456432
[6-chloro-4-methyl-2-oxo-3-(pyridin-3-ylmethyl)chromen-7-yl] N,N-dimethylcarbamate
CID 9999381
(E)-3-pyridin-2-yl-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 10424821
(E)-3-pyridin-4-yl-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 14952305

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-chloro-2,4-dimethoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one?
The IUPAC name of (E)-1-(5-chloro-2,4-dimethoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one (CID 25336215) is (E)-1-(5-chloro-2,4-dimethoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-chloro-2,4-dimethoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-(5-chloro-2,4-dimethoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one is COc1cc(OC)c(C(=O)/C=C/c2cccnc2)cc1Cl.
What is the InChIKey of (E)-1-(5-chloro-2,4-dimethoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one?
The InChIKey is DRIXJEGYOGCKIC-AATRIKPKSA-N. The full InChI is InChI=1S/C16H14ClNO3/c1-20-15-9-16(21-2)13(17)8-12(15)14(19)6-5-11-4-3-7-18-10-11/h3-10H,1-2H3/b6-5+.
What are the key properties of (E)-1-(5-chloro-2,4-dimethoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one?
(E)-1-(5-chloro-2,4-dimethoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one has a molecular weight of 303.75 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-chloro-2,4-dimethoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one is sourced from PubChem (CID 25336215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).