1-(3-chloro-4-methoxyphenyl)-3-pyridin-3-ylpropane-1,3-dione

C15H12ClNO3 — CID 58626094

IUPAC1-(3-chloro-4-methoxyphenyl)-3-pyridin-3-ylpropane-1,3-dione
SMILESCOc1ccc(C(=O)CC(=O)c2cccnc2)cc1Cl
InChIInChI=1S/C15H12ClNO3/c1-20-15-5-4-10(7-12(15)16)13(18)8-14(19)11-3-2-6-17-9-11/h2-7,9H,8H2,1H3
InChIKeyIAVWPNWHGZKBDF-UHFFFAOYSA-N
MW289.72 g/mol
LogP3.20
Rot. Bonds5

About 1-(3-chloro-4-methoxyphenyl)-3-pyridin-3-ylpropane-1,3-dione

1-(3-chloro-4-methoxyphenyl)-3-pyridin-3-ylpropane-1,3-dione (PubChem CID 58626094) has the molecular formula C15H12ClNO3 and a molecular weight of 289.72 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-3-pyridin-3-ylpropane-1,3-dione.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-3-pyridin-3-ylpropane-1,3-dione
PubChem CID58626094
Molecular FormulaC15H12ClNO3
Molecular Weight289.72 g/mol
Exact Mass289.05
IUPAC Name1-(3-chloro-4-methoxyphenyl)-3-pyridin-3-ylpropane-1,3-dione
SMILESCOc1ccc(C(=O)CC(=O)c2cccnc2)cc1Cl
InChIInChI=1S/C15H12ClNO3/c1-20-15-5-4-10(7-12(15)16)13(18)8-14(19)11-3-2-6-17-9-11/h2-7,9H,8H2,1H3
InChIKeyIAVWPNWHGZKBDF-UHFFFAOYSA-N
XLogP3.20
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[3-methoxy-4-(methoxymethoxy)phenyl]-3-pyridin-3-ylpropane-1,3-dione
CID 134180858
1-(3-methoxyphenyl)-3-pyridin-3-ylpropane-1,3-dione
CID 43321352
N-(3-chloro-4-methoxyphenyl)pyridine-3-carboxamide
CID 731708
4-(3-chloro-4-methoxyphenyl)-2,4-dioxobutanoic acid
CID 10422570
1-(3-chloro-4-methoxyphenyl)-2-phenylethanone
CID 18756159
1-(4-chloro-3-methoxyphenyl)-2-pyridin-3-ylethanone
CID 79698529
2-amino-1-(3-chloro-4-methoxyphenyl)ethanone
CID 79002249
1-(3-chloro-4-methoxyphenyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 38915527
N-(2,5-dichloro-4-methoxyphenyl)pyridine-3-carboxamide;hydrochloride
CID 110777674
1-(4-hydroxy-3,5-dimethoxyphenyl)-4-pyridin-3-ylbutane-1,4-dione
CID 90371023
1-(3-chloro-4-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanone
CID 43222130
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] pyridine-4-carboxylate
CID 7626583

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-pyridin-3-ylpropane-1,3-dione?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-pyridin-3-ylpropane-1,3-dione (CID 58626094) is 1-(3-chloro-4-methoxyphenyl)-3-pyridin-3-ylpropane-1,3-dione.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-3-pyridin-3-ylpropane-1,3-dione?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-3-pyridin-3-ylpropane-1,3-dione is COc1ccc(C(=O)CC(=O)c2cccnc2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-3-pyridin-3-ylpropane-1,3-dione?
The InChIKey is IAVWPNWHGZKBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO3/c1-20-15-5-4-10(7-12(15)16)13(18)8-14(19)11-3-2-6-17-9-11/h2-7,9H,8H2,1H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-3-pyridin-3-ylpropane-1,3-dione?
1-(3-chloro-4-methoxyphenyl)-3-pyridin-3-ylpropane-1,3-dione has a molecular weight of 289.72 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-3-pyridin-3-ylpropane-1,3-dione is sourced from PubChem (CID 58626094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).