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

C23H21F2NO5 — CID 138532420

IUPAC4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]-2-hydroxybenzoic acid
SMILESCOCCCc1cnc(-c2cc(F)c(OC)c(F)c2)c(-c2ccc(C(=O)O)c(O)c2)c1
InChIInChI=1S/C23H21F2NO5/c1-30-7-3-4-13-8-17(14-5-6-16(23(28)29)20(27)11-14)21(26-12-13)15-9-18(24)22(31-2)19(25)10-15/h5-6,8-12,27H,3-4,7H2,1-2H3,(H,28,29)
InChIKeyRNOVIZPVMAKDLF-UHFFFAOYSA-N
MW429.42 g/mol
LogP4.69
Rot. Bonds8

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

4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]-2-hydroxybenzoic acid (PubChem CID 138532420) has the molecular formula C23H21F2NO5 and a molecular weight of 429.42 g/mol. Its IUPAC name is 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]-2-hydroxybenzoic acid
PubChem CID138532420
Molecular FormulaC23H21F2NO5
Molecular Weight429.42 g/mol
Exact Mass429.14
IUPAC Name4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]-2-hydroxybenzoic acid
SMILESCOCCCc1cnc(-c2cc(F)c(OC)c(F)c2)c(-c2ccc(C(=O)O)c(O)c2)c1
InChIInChI=1S/C23H21F2NO5/c1-30-7-3-4-13-8-17(14-5-6-16(23(28)29)20(27)11-14)21(26-12-13)15-9-18(24)22(31-2)19(25)10-15/h5-6,8-12,27H,3-4,7H2,1-2H3,(H,28,29)
InChIKeyRNOVIZPVMAKDLF-UHFFFAOYSA-N
XLogP4.69
TPSA88.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.42
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]-2-hydroxybenzoic acid?
The IUPAC name of 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]-2-hydroxybenzoic acid (CID 138532420) is 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]-2-hydroxybenzoic acid is COCCCc1cnc(-c2cc(F)c(OC)c(F)c2)c(-c2ccc(C(=O)O)c(O)c2)c1.
What is the InChIKey of 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]-2-hydroxybenzoic acid?
The InChIKey is RNOVIZPVMAKDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2NO5/c1-30-7-3-4-13-8-17(14-5-6-16(23(28)29)20(27)11-14)21(26-12-13)15-9-18(24)22(31-2)19(25)10-15/h5-6,8-12,27H,3-4,7H2,1-2H3,(H,28,29).
What are the key properties of 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]-2-hydroxybenzoic acid?
4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]-2-hydroxybenzoic acid has a molecular weight of 429.42 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 138532420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).