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

C23H21F2NO4 — CID 138532322

IUPAC4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]benzoic acid
SMILESCOCCCc1cnc(-c2cc(F)c(OC)c(F)c2)c(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C23H21F2NO4/c1-29-9-3-4-14-10-18(15-5-7-16(8-6-15)23(27)28)21(26-13-14)17-11-19(24)22(30-2)20(25)12-17/h5-8,10-13H,3-4,9H2,1-2H3,(H,27,28)
InChIKeyDCLMQDZSYXUNHX-UHFFFAOYSA-N
MW413.42 g/mol
LogP4.98
Rot. Bonds8

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

4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]benzoic acid (PubChem CID 138532322) 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-(3-methoxypropyl)-3-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]benzoic acid
PubChem CID138532322
Molecular FormulaC23H21F2NO4
Molecular Weight413.42 g/mol
Exact Mass413.14
IUPAC Name4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]benzoic acid
SMILESCOCCCc1cnc(-c2cc(F)c(OC)c(F)c2)c(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C23H21F2NO4/c1-29-9-3-4-14-10-18(15-5-7-16(8-6-15)23(27)28)21(26-13-14)17-11-19(24)22(30-2)20(25)12-17/h5-8,10-13H,3-4,9H2,1-2H3,(H,27,28)
InChIKeyDCLMQDZSYXUNHX-UHFFFAOYSA-N
XLogP4.98
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 54.98
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-(3-methoxypropyl)-3-pyridinyl]benzoic acid?
The IUPAC name of 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]benzoic acid (CID 138532322) is 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]benzoic acid?
The canonical SMILES for 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]benzoic acid is COCCCc1cnc(-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-(3-methoxypropyl)-3-pyridinyl]benzoic acid?
The InChIKey is DCLMQDZSYXUNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2NO4/c1-29-9-3-4-14-10-18(15-5-7-16(8-6-15)23(27)28)21(26-13-14)17-11-19(24)22(30-2)20(25)12-17/h5-8,10-13H,3-4,9H2,1-2H3,(H,27,28).
What are the key properties of 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]benzoic acid?
4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]benzoic acid has a molecular weight of 413.42 g/mol, XLogP of 4.98, 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-(3-methoxypropyl)-3-pyridinyl]benzoic acid is sourced from PubChem (CID 138532322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).