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

C24H23F2NO4 — CID 138532241

IUPAC4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(2-ethoxyethyl)-3-pyridinyl]-2-methylbenzoic acid
SMILESCCOCCc1cnc(-c2cc(F)c(OC)c(F)c2)c(-c2ccc(C(=O)O)c(C)c2)c1
InChIInChI=1S/C24H23F2NO4/c1-4-31-8-7-15-10-19(16-5-6-18(24(28)29)14(2)9-16)22(27-13-15)17-11-20(25)23(30-3)21(26)12-17/h5-6,9-13H,4,7-8H2,1-3H3,(H,28,29)
InChIKeyAKPIHOZMERVVJH-UHFFFAOYSA-N
MW427.45 g/mol
LogP5.29
Rot. Bonds8

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

4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(2-ethoxyethyl)-3-pyridinyl]-2-methylbenzoic acid (PubChem CID 138532241) has the molecular formula C24H23F2NO4 and a molecular weight of 427.45 g/mol. Its IUPAC name is 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(2-ethoxyethyl)-3-pyridinyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(2-ethoxyethyl)-3-pyridinyl]-2-methylbenzoic acid
PubChem CID138532241
Molecular FormulaC24H23F2NO4
Molecular Weight427.45 g/mol
Exact Mass427.16
IUPAC Name4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(2-ethoxyethyl)-3-pyridinyl]-2-methylbenzoic acid
SMILESCCOCCc1cnc(-c2cc(F)c(OC)c(F)c2)c(-c2ccc(C(=O)O)c(C)c2)c1
InChIInChI=1S/C24H23F2NO4/c1-4-31-8-7-15-10-19(16-5-6-18(24(28)29)14(2)9-16)22(27-13-15)17-11-20(25)23(30-3)21(26)12-17/h5-6,9-13H,4,7-8H2,1-3H3,(H,28,29)
InChIKeyAKPIHOZMERVVJH-UHFFFAOYSA-N
XLogP5.29
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.45
LogP ≤ 55.29
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 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(2-ethoxyethyl)-3-pyridinyl]-2-methylbenzoic acid?
The IUPAC name of 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(2-ethoxyethyl)-3-pyridinyl]-2-methylbenzoic acid (CID 138532241) is 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(2-ethoxyethyl)-3-pyridinyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(2-ethoxyethyl)-3-pyridinyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(2-ethoxyethyl)-3-pyridinyl]-2-methylbenzoic acid is CCOCCc1cnc(-c2cc(F)c(OC)c(F)c2)c(-c2ccc(C(=O)O)c(C)c2)c1.
What is the InChIKey of 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(2-ethoxyethyl)-3-pyridinyl]-2-methylbenzoic acid?
The InChIKey is AKPIHOZMERVVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2NO4/c1-4-31-8-7-15-10-19(16-5-6-18(24(28)29)14(2)9-16)22(27-13-15)17-11-20(25)23(30-3)21(26)12-17/h5-6,9-13H,4,7-8H2,1-3H3,(H,28,29).
What are the key properties of 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(2-ethoxyethyl)-3-pyridinyl]-2-methylbenzoic acid?
4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(2-ethoxyethyl)-3-pyridinyl]-2-methylbenzoic acid has a molecular weight of 427.45 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(2-ethoxyethyl)-3-pyridinyl]-2-methylbenzoic acid is sourced from PubChem (CID 138532241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).