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

C24H25NO4 — CID 138532239

IUPAC4-[5-(2-ethoxyethyl)-2-(4-methoxyphenyl)-3-pyridinyl]-2-methylbenzoic acid
SMILESCCOCCc1cnc(-c2ccc(OC)cc2)c(-c2ccc(C(=O)O)c(C)c2)c1
InChIInChI=1S/C24H25NO4/c1-4-29-12-11-17-14-22(19-7-10-21(24(26)27)16(2)13-19)23(25-15-17)18-5-8-20(28-3)9-6-18/h5-10,13-15H,4,11-12H2,1-3H3,(H,26,27)
InChIKeyAYOLTXIKVCVENX-UHFFFAOYSA-N
MW391.47 g/mol
LogP5.01
Rot. Bonds8

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

4-[5-(2-ethoxyethyl)-2-(4-methoxyphenyl)-3-pyridinyl]-2-methylbenzoic acid (PubChem CID 138532239) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is 4-[5-(2-ethoxyethyl)-2-(4-methoxyphenyl)-3-pyridinyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[5-(2-ethoxyethyl)-2-(4-methoxyphenyl)-3-pyridinyl]-2-methylbenzoic acid
PubChem CID138532239
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Name4-[5-(2-ethoxyethyl)-2-(4-methoxyphenyl)-3-pyridinyl]-2-methylbenzoic acid
SMILESCCOCCc1cnc(-c2ccc(OC)cc2)c(-c2ccc(C(=O)O)c(C)c2)c1
InChIInChI=1S/C24H25NO4/c1-4-29-12-11-17-14-22(19-7-10-21(24(26)27)16(2)13-19)23(25-15-17)18-5-8-20(28-3)9-6-18/h5-10,13-15H,4,11-12H2,1-3H3,(H,26,27)
InChIKeyAYOLTXIKVCVENX-UHFFFAOYSA-N
XLogP5.01
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.47
LogP ≤ 55.01
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-[5-(2-ethoxyethyl)-2-(4-methoxyphenyl)-3-pyridinyl]-2-methylbenzoic acid?
The IUPAC name of 4-[5-(2-ethoxyethyl)-2-(4-methoxyphenyl)-3-pyridinyl]-2-methylbenzoic acid (CID 138532239) is 4-[5-(2-ethoxyethyl)-2-(4-methoxyphenyl)-3-pyridinyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[5-(2-ethoxyethyl)-2-(4-methoxyphenyl)-3-pyridinyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[5-(2-ethoxyethyl)-2-(4-methoxyphenyl)-3-pyridinyl]-2-methylbenzoic acid is CCOCCc1cnc(-c2ccc(OC)cc2)c(-c2ccc(C(=O)O)c(C)c2)c1.
What is the InChIKey of 4-[5-(2-ethoxyethyl)-2-(4-methoxyphenyl)-3-pyridinyl]-2-methylbenzoic acid?
The InChIKey is AYOLTXIKVCVENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4/c1-4-29-12-11-17-14-22(19-7-10-21(24(26)27)16(2)13-19)23(25-15-17)18-5-8-20(28-3)9-6-18/h5-10,13-15H,4,11-12H2,1-3H3,(H,26,27).
What are the key properties of 4-[5-(2-ethoxyethyl)-2-(4-methoxyphenyl)-3-pyridinyl]-2-methylbenzoic acid?
4-[5-(2-ethoxyethyl)-2-(4-methoxyphenyl)-3-pyridinyl]-2-methylbenzoic acid has a molecular weight of 391.47 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-ethoxyethyl)-2-(4-methoxyphenyl)-3-pyridinyl]-2-methylbenzoic acid is sourced from PubChem (CID 138532239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).