2-chloro-4-[5-(2-ethoxyethyl)-2-(4-methoxyphenyl)-3-pyridinyl]benzoic acid

C23H22ClNO4 — CID 138532238

IUPAC2-chloro-4-[5-(2-ethoxyethyl)-2-(4-methoxyphenyl)-3-pyridinyl]benzoic acid
SMILESCCOCCc1cnc(-c2ccc(OC)cc2)c(-c2ccc(C(=O)O)c(Cl)c2)c1
InChIInChI=1S/C23H22ClNO4/c1-3-29-11-10-15-12-20(17-6-9-19(23(26)27)21(24)13-17)22(25-14-15)16-4-7-18(28-2)8-5-16/h4-9,12-14H,3,10-11H2,1-2H3,(H,26,27)
InChIKeyULPKGSZVUHLZMT-UHFFFAOYSA-N
MW411.89 g/mol
LogP5.35
Rot. Bonds8

About 2-chloro-4-[5-(2-ethoxyethyl)-2-(4-methoxyphenyl)-3-pyridinyl]benzoic acid

2-chloro-4-[5-(2-ethoxyethyl)-2-(4-methoxyphenyl)-3-pyridinyl]benzoic acid (PubChem CID 138532238) has the molecular formula C23H22ClNO4 and a molecular weight of 411.89 g/mol. Its IUPAC name is 2-chloro-4-[5-(2-ethoxyethyl)-2-(4-methoxyphenyl)-3-pyridinyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[5-(2-ethoxyethyl)-2-(4-methoxyphenyl)-3-pyridinyl]benzoic acid
PubChem CID138532238
Molecular FormulaC23H22ClNO4
Molecular Weight411.89 g/mol
Exact Mass411.12
IUPAC Name2-chloro-4-[5-(2-ethoxyethyl)-2-(4-methoxyphenyl)-3-pyridinyl]benzoic acid
SMILESCCOCCc1cnc(-c2ccc(OC)cc2)c(-c2ccc(C(=O)O)c(Cl)c2)c1
InChIInChI=1S/C23H22ClNO4/c1-3-29-11-10-15-12-20(17-6-9-19(23(26)27)21(24)13-17)22(25-14-15)16-4-7-18(28-2)8-5-16/h4-9,12-14H,3,10-11H2,1-2H3,(H,26,27)
InChIKeyULPKGSZVUHLZMT-UHFFFAOYSA-N
XLogP5.35
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.89
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

CID 11235389
CID 11235389
CID 11350546
CID 11350546
CID 11464169
CID 11464169
CID 44430775
CID 44430775
CID 44410931
CID 44410931
CID 46917791
CID 46917791
CID 46179571
CID 46179571
CID 138532240
CID 138532240
CID 138532241
CID 138532241
CID 138532275
CID 138532275
CID 138532305
CID 138532305
CID 138532306
CID 138532306

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[5-(2-ethoxyethyl)-2-(4-methoxyphenyl)-3-pyridinyl]benzoic acid?
The IUPAC name of 2-chloro-4-[5-(2-ethoxyethyl)-2-(4-methoxyphenyl)-3-pyridinyl]benzoic acid (CID 138532238) is 2-chloro-4-[5-(2-ethoxyethyl)-2-(4-methoxyphenyl)-3-pyridinyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[5-(2-ethoxyethyl)-2-(4-methoxyphenyl)-3-pyridinyl]benzoic acid?
The canonical SMILES for 2-chloro-4-[5-(2-ethoxyethyl)-2-(4-methoxyphenyl)-3-pyridinyl]benzoic acid is CCOCCc1cnc(-c2ccc(OC)cc2)c(-c2ccc(C(=O)O)c(Cl)c2)c1.
What is the InChIKey of 2-chloro-4-[5-(2-ethoxyethyl)-2-(4-methoxyphenyl)-3-pyridinyl]benzoic acid?
The InChIKey is ULPKGSZVUHLZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO4/c1-3-29-11-10-15-12-20(17-6-9-19(23(26)27)21(24)13-17)22(25-14-15)16-4-7-18(28-2)8-5-16/h4-9,12-14H,3,10-11H2,1-2H3,(H,26,27).
What are the key properties of 2-chloro-4-[5-(2-ethoxyethyl)-2-(4-methoxyphenyl)-3-pyridinyl]benzoic acid?
2-chloro-4-[5-(2-ethoxyethyl)-2-(4-methoxyphenyl)-3-pyridinyl]benzoic acid has a molecular weight of 411.89 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[5-(2-ethoxyethyl)-2-(4-methoxyphenyl)-3-pyridinyl]benzoic acid is sourced from PubChem (CID 138532238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).