methyl 4-[3-(5-chloro-2-methoxyphenyl)-2-oxopropyl]pyridine-2-carboxylate

C17H16ClNO4 — CID 164963811

IUPACmethyl 4-[3-(5-chloro-2-methoxyphenyl)-2-oxopropyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(CC(=O)Cc2cc(Cl)ccc2OC)ccn1
InChIInChI=1S/C17H16ClNO4/c1-22-16-4-3-13(18)9-12(16)10-14(20)7-11-5-6-19-15(8-11)17(21)23-2/h3-6,8-9H,7,10H2,1-2H3
InChIKeyCETXIMOUBVZDPA-UHFFFAOYSA-N
MW333.77 g/mol
LogP2.88
Rot. Bonds6

About methyl 4-[3-(5-chloro-2-methoxyphenyl)-2-oxopropyl]pyridine-2-carboxylate

methyl 4-[3-(5-chloro-2-methoxyphenyl)-2-oxopropyl]pyridine-2-carboxylate (PubChem CID 164963811) has the molecular formula C17H16ClNO4 and a molecular weight of 333.77 g/mol. Its IUPAC name is methyl 4-[3-(5-chloro-2-methoxyphenyl)-2-oxopropyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-(5-chloro-2-methoxyphenyl)-2-oxopropyl]pyridine-2-carboxylate
PubChem CID164963811
Molecular FormulaC17H16ClNO4
Molecular Weight333.77 g/mol
Exact Mass333.08
IUPAC Namemethyl 4-[3-(5-chloro-2-methoxyphenyl)-2-oxopropyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(CC(=O)Cc2cc(Cl)ccc2OC)ccn1
InChIInChI=1S/C17H16ClNO4/c1-22-16-4-3-13(18)9-12(16)10-14(20)7-11-5-6-19-15(8-11)17(21)23-2/h3-6,8-9H,7,10H2,1-2H3
InChIKeyCETXIMOUBVZDPA-UHFFFAOYSA-N
XLogP2.88
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.77
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-chloro-2-methoxyphenyl)-3-(3-chlorophenyl)propan-2-one
CID 62620945
1-(5-chloro-2-methoxyphenyl)-3-(3,4-diaminophenyl)propan-2-one
CID 165039286
N-tert-butyl-4-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxopropyl]pyridine-2-carboxamide
CID 157372721
1-(5-chloro-2-methoxyphenyl)-3-(2-methoxyphenyl)propan-2-one
CID 62620437
4-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]-N-[(5-methoxy-2-pyridinyl)methyl]pyridine-2-carboxamide
CID 158641137
1-(5-chloro-2-methoxyphenyl)-4-pyridin-2-ylbutan-2-one
CID 105090970
1-(5-chloro-2-methoxyphenyl)-4,4,4-trifluorobutan-2-one
CID 62620064
1-(2-tert-butyl-3H-benzimidazol-5-yl)-3-(5-chloro-2-methoxyphenyl)propan-2-one
CID 165029394
methyl 4-[[4-[3-(5-chloro-2-hydroxyphenyl)-2-oxopropyl]pyridine-2-carbonyl]amino]oxane-4-carboxylate
CID 158244982
1-(5-chloro-2-methoxyphenyl)-3-(2,2,2-trifluoroethylamino)propan-2-one
CID 116588481
2-[3-(5-chloro-2-methoxyphenyl)-2-oxopropyl]sulfonylpyridine-4-carboxylic acid
CID 147560102
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-chloropyridine-2-carboxylate
CID 8906394

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(5-chloro-2-methoxyphenyl)-2-oxopropyl]pyridine-2-carboxylate?
The IUPAC name of methyl 4-[3-(5-chloro-2-methoxyphenyl)-2-oxopropyl]pyridine-2-carboxylate (CID 164963811) is methyl 4-[3-(5-chloro-2-methoxyphenyl)-2-oxopropyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[3-(5-chloro-2-methoxyphenyl)-2-oxopropyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 4-[3-(5-chloro-2-methoxyphenyl)-2-oxopropyl]pyridine-2-carboxylate is COC(=O)c1cc(CC(=O)Cc2cc(Cl)ccc2OC)ccn1.
What is the InChIKey of methyl 4-[3-(5-chloro-2-methoxyphenyl)-2-oxopropyl]pyridine-2-carboxylate?
The InChIKey is CETXIMOUBVZDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO4/c1-22-16-4-3-13(18)9-12(16)10-14(20)7-11-5-6-19-15(8-11)17(21)23-2/h3-6,8-9H,7,10H2,1-2H3.
What are the key properties of methyl 4-[3-(5-chloro-2-methoxyphenyl)-2-oxopropyl]pyridine-2-carboxylate?
methyl 4-[3-(5-chloro-2-methoxyphenyl)-2-oxopropyl]pyridine-2-carboxylate has a molecular weight of 333.77 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(5-chloro-2-methoxyphenyl)-2-oxopropyl]pyridine-2-carboxylate is sourced from PubChem (CID 164963811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).