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

C23H20ClF2NO4 — CID 138654006

IUPAC2-chloro-4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(2-ethoxyethyl)-3-pyridinyl]benzoic acid
SMILESCCOCCc1cnc(-c2cc(F)c(OC)c(F)c2)c(-c2ccc(C(=O)O)c(Cl)c2)c1
InChIInChI=1S/C23H20ClF2NO4/c1-3-31-7-6-13-8-17(14-4-5-16(23(28)29)18(24)9-14)21(27-12-13)15-10-19(25)22(30-2)20(26)11-15/h4-5,8-12H,3,6-7H2,1-2H3,(H,28,29)
InChIKeyVWQJYYGZGCVAQZ-UHFFFAOYSA-N
MW447.87 g/mol
LogP5.63
Rot. Bonds8

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

2-chloro-4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(2-ethoxyethyl)-3-pyridinyl]benzoic acid (PubChem CID 138654006) has the molecular formula C23H20ClF2NO4 and a molecular weight of 447.87 g/mol. Its IUPAC name is 2-chloro-4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(2-ethoxyethyl)-3-pyridinyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(2-ethoxyethyl)-3-pyridinyl]benzoic acid
PubChem CID138654006
Molecular FormulaC23H20ClF2NO4
Molecular Weight447.87 g/mol
Exact Mass447.10
IUPAC Name2-chloro-4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(2-ethoxyethyl)-3-pyridinyl]benzoic acid
SMILESCCOCCc1cnc(-c2cc(F)c(OC)c(F)c2)c(-c2ccc(C(=O)O)c(Cl)c2)c1
InChIInChI=1S/C23H20ClF2NO4/c1-3-31-7-6-13-8-17(14-4-5-16(23(28)29)18(24)9-14)21(27-12-13)15-10-19(25)22(30-2)20(26)11-15/h4-5,8-12H,3,6-7H2,1-2H3,(H,28,29)
InChIKeyVWQJYYGZGCVAQZ-UHFFFAOYSA-N
XLogP5.63
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.87
LogP ≤ 55.63
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(2-ethoxyethyl)-3-pyridinyl]benzoic acid?
The IUPAC name of 2-chloro-4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(2-ethoxyethyl)-3-pyridinyl]benzoic acid (CID 138654006) is 2-chloro-4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(2-ethoxyethyl)-3-pyridinyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(2-ethoxyethyl)-3-pyridinyl]benzoic acid?
The canonical SMILES for 2-chloro-4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(2-ethoxyethyl)-3-pyridinyl]benzoic acid is CCOCCc1cnc(-c2cc(F)c(OC)c(F)c2)c(-c2ccc(C(=O)O)c(Cl)c2)c1.
What is the InChIKey of 2-chloro-4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(2-ethoxyethyl)-3-pyridinyl]benzoic acid?
The InChIKey is VWQJYYGZGCVAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF2NO4/c1-3-31-7-6-13-8-17(14-4-5-16(23(28)29)18(24)9-14)21(27-12-13)15-10-19(25)22(30-2)20(26)11-15/h4-5,8-12H,3,6-7H2,1-2H3,(H,28,29).
What are the key properties of 2-chloro-4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(2-ethoxyethyl)-3-pyridinyl]benzoic acid?
2-chloro-4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(2-ethoxyethyl)-3-pyridinyl]benzoic acid has a molecular weight of 447.87 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(2-ethoxyethyl)-3-pyridinyl]benzoic acid is sourced from PubChem (CID 138654006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).