(E)-1-(2-chloro-3-pyridinyl)-3-(4-methoxyphenyl)prop-2-en-1-one

C15H12ClNO2 — CID 71726330

IUPAC(E)-1-(2-chloro-3-pyridinyl)-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cccnc2Cl)cc1
InChIInChI=1S/C15H12ClNO2/c1-19-12-7-4-11(5-8-12)6-9-14(18)13-3-2-10-17-15(13)16/h2-10H,1H3/b9-6+
InChIKeyROIVYEZFKHYADU-RMKNXTFCSA-N
MW273.72 g/mol
LogP3.64
Rot. Bonds4

About (E)-1-(2-chloro-3-pyridinyl)-3-(4-methoxyphenyl)prop-2-en-1-one

(E)-1-(2-chloro-3-pyridinyl)-3-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 71726330) has the molecular formula C15H12ClNO2 and a molecular weight of 273.72 g/mol. Its IUPAC name is (E)-1-(2-chloro-3-pyridinyl)-3-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-chloro-3-pyridinyl)-3-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID71726330
Molecular FormulaC15H12ClNO2
Molecular Weight273.72 g/mol
Exact Mass273.06
IUPAC Name(E)-1-(2-chloro-3-pyridinyl)-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cccnc2Cl)cc1
InChIInChI=1S/C15H12ClNO2/c1-19-12-7-4-11(5-8-12)6-9-14(18)13-3-2-10-17-15(13)16/h2-10H,1H3/b9-6+
InChIKeyROIVYEZFKHYADU-RMKNXTFCSA-N
XLogP3.64
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-3-pyridinyl)-3-phenylprop-2-en-1-one
CID 141150600
2-chloro-N-[3-(4-methoxyphenyl)prop-2-enylideneamino]pyridine-3-carboxamide
CID 4656498
(E)-3-(4-methoxyphenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 75359470
1-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 78574899
2-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine-3-carboxylic acid
CID 22722084
1-[2-(4,5-dichloro-2-methoxyphenoxy)-3-pyridinyl]-3-phenylprop-2-en-1-one
CID 54200602
3-(4-methoxyphenyl)-1-(2,4,5-trimethylphenyl)prop-2-en-1-one
CID 3441199
(E)-1-(2-chloro-4-methoxyphenyl)-3-phenylprop-2-en-1-one
CID 82638845
(E)-3-(4-methoxyphenyl)-1-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 6153080
4-[3-(4-methoxyphenyl)prop-2-enoyl]benzaldehyde
CID 150176729
2-chloro-N-[(4-methoxyphenyl)methyl]-N-methylpyridine-3-carboxamide
CID 60631218
(E)-1-(5-acetyl-2,4-dihydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 6447960

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-chloro-3-pyridinyl)-3-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2-chloro-3-pyridinyl)-3-(4-methoxyphenyl)prop-2-en-1-one (CID 71726330) is (E)-1-(2-chloro-3-pyridinyl)-3-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-chloro-3-pyridinyl)-3-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2-chloro-3-pyridinyl)-3-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cccnc2Cl)cc1.
What is the InChIKey of (E)-1-(2-chloro-3-pyridinyl)-3-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is ROIVYEZFKHYADU-RMKNXTFCSA-N. The full InChI is InChI=1S/C15H12ClNO2/c1-19-12-7-4-11(5-8-12)6-9-14(18)13-3-2-10-17-15(13)16/h2-10H,1H3/b9-6+.
What are the key properties of (E)-1-(2-chloro-3-pyridinyl)-3-(4-methoxyphenyl)prop-2-en-1-one?
(E)-1-(2-chloro-3-pyridinyl)-3-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 273.72 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-chloro-3-pyridinyl)-3-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 71726330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).