methyl 4-[4-(4-chlorophenyl)-2-pyridinyl]-4-oxobutanoate

C16H14ClNO3 — CID 146745627

IUPACmethyl 4-[4-(4-chlorophenyl)-2-pyridinyl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1cc(-c2ccc(Cl)cc2)ccn1
InChIInChI=1S/C16H14ClNO3/c1-21-16(20)7-6-15(19)14-10-12(8-9-18-14)11-2-4-13(17)5-3-11/h2-5,8-10H,6-7H2,1H3
InChIKeyRLYHTXWIJRNIDY-UHFFFAOYSA-N
MW303.75 g/mol
LogP3.54
Rot. Bonds5

About methyl 4-[4-(4-chlorophenyl)-2-pyridinyl]-4-oxobutanoate

methyl 4-[4-(4-chlorophenyl)-2-pyridinyl]-4-oxobutanoate (PubChem CID 146745627) has the molecular formula C16H14ClNO3 and a molecular weight of 303.75 g/mol. Its IUPAC name is methyl 4-[4-(4-chlorophenyl)-2-pyridinyl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[4-(4-chlorophenyl)-2-pyridinyl]-4-oxobutanoate
PubChem CID146745627
Molecular FormulaC16H14ClNO3
Molecular Weight303.75 g/mol
Exact Mass303.07
IUPAC Namemethyl 4-[4-(4-chlorophenyl)-2-pyridinyl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1cc(-c2ccc(Cl)cc2)ccn1
InChIInChI=1S/C16H14ClNO3/c1-21-16(20)7-6-15(19)14-10-12(8-9-18-14)11-2-4-13(17)5-3-11/h2-5,8-10H,6-7H2,1H3
InChIKeyRLYHTXWIJRNIDY-UHFFFAOYSA-N
XLogP3.54
TPSA56.26 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 ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(4-chlorophenyl)-2-pyridinyl]-4-oxobutanoic acid
CID 153093605
methyl 2-[[4-(4-chlorophenyl)pyridine-2-carbonyl]amino]acetate
CID 24891148
methyl 4-(4-chloro-2-fluorophenyl)-4-oxobutanoate
CID 114859571
1-(4-chloro-2-pyridinyl)-4,4-dimethoxybutan-1-one
CID 155205393
methyl 4-(4-phenylphenyl)pyridine-2-carboxylate
CID 70853401
methyl 4-[3-chloro-5-(3-chlorophenyl)-2-pyridinyl]-4-oxobutanoate
CID 165046778
methyl 2-[4-(4-chlorophenyl)-2-methoxyphenyl]acetate
CID 12732375
methyl 4-pyridin-4-ylpyridine-2-carboxylate
CID 46317488
4-(4-chlorophenyl)-N-(2-nitrosoprop-2-enyl)pyridine-2-carboxamide
CID 134526568
methyl 4-(4-fluorophenyl)pyridine-2-carboxylate
CID 54226711
methyl 4-(5-chloro-2-propan-2-yloxyphenyl)-4-oxobutanoate
CID 82550072
ethyl 3-(4-chloro-2-pyridinyl)-3-oxopropanoate
CID 53404617

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(4-chlorophenyl)-2-pyridinyl]-4-oxobutanoate?
The IUPAC name of methyl 4-[4-(4-chlorophenyl)-2-pyridinyl]-4-oxobutanoate (CID 146745627) is methyl 4-[4-(4-chlorophenyl)-2-pyridinyl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[4-(4-chlorophenyl)-2-pyridinyl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[4-(4-chlorophenyl)-2-pyridinyl]-4-oxobutanoate is COC(=O)CCC(=O)c1cc(-c2ccc(Cl)cc2)ccn1.
What is the InChIKey of methyl 4-[4-(4-chlorophenyl)-2-pyridinyl]-4-oxobutanoate?
The InChIKey is RLYHTXWIJRNIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO3/c1-21-16(20)7-6-15(19)14-10-12(8-9-18-14)11-2-4-13(17)5-3-11/h2-5,8-10H,6-7H2,1H3.
What are the key properties of methyl 4-[4-(4-chlorophenyl)-2-pyridinyl]-4-oxobutanoate?
methyl 4-[4-(4-chlorophenyl)-2-pyridinyl]-4-oxobutanoate has a molecular weight of 303.75 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(4-chlorophenyl)-2-pyridinyl]-4-oxobutanoate is sourced from PubChem (CID 146745627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).