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

Name: Methyl 4-[4-(4-chlorophenyl)-2-pyridinyl]-4-oxobutanoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₆H₁₄ClNO₃ — CID 146745627

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 Name	Methyl 4-[4-(4-chlorophenyl)-2-pyridinyl]-4-oxobutanoate
PubChem CID	146745627
Molecular Formula	C₁₆H₁₄ClNO₃
Molecular Weight	303.75 g/mol
Exact Mass	303.07
IUPAC Name	methyl 4-[4-(4-chlorophenyl)-2-pyridinyl]-4-oxobutanoate
SMILES	COC(=O)CCC(=O)c1cc(-c2ccc(Cl)cc2)ccn1
InChI	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
InChIKey	RLYHTXWIJRNIDY-UHFFFAOYSA-N
XLogP	3.54
TPSA	56.26 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	5
Heavy Atoms	21
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	303.75
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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).

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Sources

PubChem CID 146745627 — identifiers, structure, computed properties (public domain)

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