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

C23H21F2NO4 — CID 138532438

IUPAC4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(propoxymethyl)-3-pyridinyl]benzoic acid
SMILESCCCOCc1cnc(-c2cc(F)c(OC)c(F)c2)c(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C23H21F2NO4/c1-3-8-30-13-14-9-18(15-4-6-16(7-5-15)23(27)28)21(26-12-14)17-10-19(24)22(29-2)20(25)11-17/h4-7,9-12H,3,8,13H2,1-2H3,(H,27,28)
InChIKeyDLQRUALNPBOBDP-UHFFFAOYSA-N
MW413.42 g/mol
LogP5.33
Rot. Bonds8

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

4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(propoxymethyl)-3-pyridinyl]benzoic acid (PubChem CID 138532438) has the molecular formula C23H21F2NO4 and a molecular weight of 413.42 g/mol. Its IUPAC name is 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(propoxymethyl)-3-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(propoxymethyl)-3-pyridinyl]benzoic acid
PubChem CID138532438
Molecular FormulaC23H21F2NO4
Molecular Weight413.42 g/mol
Exact Mass413.14
IUPAC Name4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(propoxymethyl)-3-pyridinyl]benzoic acid
SMILESCCCOCc1cnc(-c2cc(F)c(OC)c(F)c2)c(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C23H21F2NO4/c1-3-8-30-13-14-9-18(15-4-6-16(7-5-15)23(27)28)21(26-12-14)17-10-19(24)22(29-2)20(25)11-17/h4-7,9-12H,3,8,13H2,1-2H3,(H,27,28)
InChIKeyDLQRUALNPBOBDP-UHFFFAOYSA-N
XLogP5.33
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.42
LogP ≤ 55.33
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-(propoxymethyl)-3-pyridinyl]benzoic acid?
The IUPAC name of 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(propoxymethyl)-3-pyridinyl]benzoic acid (CID 138532438) is 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(propoxymethyl)-3-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(propoxymethyl)-3-pyridinyl]benzoic acid?
The canonical SMILES for 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(propoxymethyl)-3-pyridinyl]benzoic acid is CCCOCc1cnc(-c2cc(F)c(OC)c(F)c2)c(-c2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(propoxymethyl)-3-pyridinyl]benzoic acid?
The InChIKey is DLQRUALNPBOBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2NO4/c1-3-8-30-13-14-9-18(15-4-6-16(7-5-15)23(27)28)21(26-12-14)17-10-19(24)22(29-2)20(25)11-17/h4-7,9-12H,3,8,13H2,1-2H3,(H,27,28).
What are the key properties of 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(propoxymethyl)-3-pyridinyl]benzoic acid?
4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(propoxymethyl)-3-pyridinyl]benzoic acid has a molecular weight of 413.42 g/mol, XLogP of 5.33, 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-(propoxymethyl)-3-pyridinyl]benzoic acid is sourced from PubChem (CID 138532438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).