2-[2-[3-chloro-4-(6-methoxy-3-pyridinyl)phenyl]acetyl]cyclopentene-1-carboxylic acid

C20H18ClNO4 — CID 58076308

IUPAC2-[2-[3-chloro-4-(6-methoxy-3-pyridinyl)phenyl]acetyl]cyclopentene-1-carboxylic acid
SMILESCOc1ccc(-c2ccc(CC(=O)C3=C(C(=O)O)CCC3)cc2Cl)cn1
InChIInChI=1S/C20H18ClNO4/c1-26-19-8-6-13(11-22-19)14-7-5-12(9-17(14)21)10-18(23)15-3-2-4-16(15)20(24)25/h5-9,11H,2-4,10H2,1H3,(H,24,25)
InChIKeyCAYJBIPTAPRYTM-UHFFFAOYSA-N
MW371.82 g/mol
LogP4.09
Rot. Bonds6

About 2-[2-[3-chloro-4-(6-methoxy-3-pyridinyl)phenyl]acetyl]cyclopentene-1-carboxylic acid

2-[2-[3-chloro-4-(6-methoxy-3-pyridinyl)phenyl]acetyl]cyclopentene-1-carboxylic acid (PubChem CID 58076308) has the molecular formula C20H18ClNO4 and a molecular weight of 371.82 g/mol. Its IUPAC name is 2-[2-[3-chloro-4-(6-methoxy-3-pyridinyl)phenyl]acetyl]cyclopentene-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-[3-chloro-4-(6-methoxy-3-pyridinyl)phenyl]acetyl]cyclopentene-1-carboxylic acid
PubChem CID58076308
Molecular FormulaC20H18ClNO4
Molecular Weight371.82 g/mol
Exact Mass371.09
IUPAC Name2-[2-[3-chloro-4-(6-methoxy-3-pyridinyl)phenyl]acetyl]cyclopentene-1-carboxylic acid
SMILESCOc1ccc(-c2ccc(CC(=O)C3=C(C(=O)O)CCC3)cc2Cl)cn1
InChIInChI=1S/C20H18ClNO4/c1-26-19-8-6-13(11-22-19)14-7-5-12(9-17(14)21)10-18(23)15-3-2-4-16(15)20(24)25/h5-9,11H,2-4,10H2,1H3,(H,24,25)
InChIKeyCAYJBIPTAPRYTM-UHFFFAOYSA-N
XLogP4.09
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(5-Chloro-2-phenylmethoxyphenyl)-3-pyridinyl]benzoic acid
CID 11350546
2-{4-[(6-Chloro-3-pyridinyl)methoxy]phenyl}acetic acid
CID 2768471
(5R)-5-(4-chlorophenyl)-3-(6-methoxy-3-pyridinyl)cyclohex-2-en-1-one
CID 44143820
8-Chloro-6-(6-methoxy-3-pyridinyl)-2-propylisoquinolin-1-one
CID 53322149
(E)-3-[2-chloro-4-(6-methoxy-3-pyridinyl)phenyl]-N-hydroxyprop-2-enamide
CID 70683802
(E)-3-[2-chloro-4-(6-methoxy-4-methyl-3-pyridinyl)phenyl]-N-hydroxyprop-2-enamide
CID 70692247
US10752596, Example 131
CID 138532325
US10752596, Example 122
CID 138532435
US10752596, Example 142
CID 138654006
4-(2-chloro-4-pyridinyl)-3-(4-methoxyphenyl)-2H-furan-5-one
CID 118721985
(2S,5R)-5-(2-chlorophenyl)-1-(4-(6-methoxypyridin-3-yl)benzoyl)pyrrolidine-2-carboxylic acid
CID 53258223
(2S,5R)-1-(3-chloro-4-(6-methoxypyridin-3-yl)benzoyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid
CID 53258596

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-chloro-4-(6-methoxy-3-pyridinyl)phenyl]acetyl]cyclopentene-1-carboxylic acid?
The IUPAC name of 2-[2-[3-chloro-4-(6-methoxy-3-pyridinyl)phenyl]acetyl]cyclopentene-1-carboxylic acid (CID 58076308) is 2-[2-[3-chloro-4-(6-methoxy-3-pyridinyl)phenyl]acetyl]cyclopentene-1-carboxylic acid.
What is the SMILES notation for 2-[2-[3-chloro-4-(6-methoxy-3-pyridinyl)phenyl]acetyl]cyclopentene-1-carboxylic acid?
The canonical SMILES for 2-[2-[3-chloro-4-(6-methoxy-3-pyridinyl)phenyl]acetyl]cyclopentene-1-carboxylic acid is COc1ccc(-c2ccc(CC(=O)C3=C(C(=O)O)CCC3)cc2Cl)cn1.
What is the InChIKey of 2-[2-[3-chloro-4-(6-methoxy-3-pyridinyl)phenyl]acetyl]cyclopentene-1-carboxylic acid?
The InChIKey is CAYJBIPTAPRYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO4/c1-26-19-8-6-13(11-22-19)14-7-5-12(9-17(14)21)10-18(23)15-3-2-4-16(15)20(24)25/h5-9,11H,2-4,10H2,1H3,(H,24,25).
What are the key properties of 2-[2-[3-chloro-4-(6-methoxy-3-pyridinyl)phenyl]acetyl]cyclopentene-1-carboxylic acid?
2-[2-[3-chloro-4-(6-methoxy-3-pyridinyl)phenyl]acetyl]cyclopentene-1-carboxylic acid has a molecular weight of 371.82 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-chloro-4-(6-methoxy-3-pyridinyl)phenyl]acetyl]cyclopentene-1-carboxylic acid is sourced from PubChem (CID 58076308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).