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

C25H25F2NO4 — CID 138532275

IUPAC3-[4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]phenyl]propanoic acid
SMILESCOCCCc1cnc(-c2cc(F)c(OC)c(F)c2)c(-c2ccc(CCC(=O)O)cc2)c1
InChIInChI=1S/C25H25F2NO4/c1-31-11-3-4-17-12-20(18-8-5-16(6-9-18)7-10-23(29)30)24(28-15-17)19-13-21(26)25(32-2)22(27)14-19/h5-6,8-9,12-15H,3-4,7,10-11H2,1-2H3,(H,29,30)
InChIKeyHHFVVZMBIGITEW-UHFFFAOYSA-N
MW441.47 g/mol
LogP5.30
Rot. Bonds10

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

3-[4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]phenyl]propanoic acid (PubChem CID 138532275) has the molecular formula C25H25F2NO4 and a molecular weight of 441.47 g/mol. Its IUPAC name is 3-[4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]phenyl]propanoic acid
PubChem CID138532275
Molecular FormulaC25H25F2NO4
Molecular Weight441.47 g/mol
Exact Mass441.18
IUPAC Name3-[4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]phenyl]propanoic acid
SMILESCOCCCc1cnc(-c2cc(F)c(OC)c(F)c2)c(-c2ccc(CCC(=O)O)cc2)c1
InChIInChI=1S/C25H25F2NO4/c1-31-11-3-4-17-12-20(18-8-5-16(6-9-18)7-10-23(29)30)24(28-15-17)19-13-21(26)25(32-2)22(27)14-19/h5-6,8-9,12-15H,3-4,7,10-11H2,1-2H3,(H,29,30)
InChIKeyHHFVVZMBIGITEW-UHFFFAOYSA-N
XLogP5.30
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.47
LogP ≤ 55.30
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 3-[4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]phenyl]propanoic acid (CID 138532275) is 3-[4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]phenyl]propanoic acid is COCCCc1cnc(-c2cc(F)c(OC)c(F)c2)c(-c2ccc(CCC(=O)O)cc2)c1.
What is the InChIKey of 3-[4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]phenyl]propanoic acid?
The InChIKey is HHFVVZMBIGITEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2NO4/c1-31-11-3-4-17-12-20(18-8-5-16(6-9-18)7-10-23(29)30)24(28-15-17)19-13-21(26)25(32-2)22(27)14-19/h5-6,8-9,12-15H,3-4,7,10-11H2,1-2H3,(H,29,30).
What are the key properties of 3-[4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]phenyl]propanoic acid?
3-[4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]phenyl]propanoic acid has a molecular weight of 441.47 g/mol, XLogP of 5.30, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(3,5-difluoro-4-methoxyphenyl)-5-(3-methoxypropyl)-3-pyridinyl]phenyl]propanoic acid is sourced from PubChem (CID 138532275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).