4-[2-(4-methoxyphenyl)-5-[3-(2,2,2-trifluoroethoxy)propyl]-3-pyridinyl]benzoic acid

C24H22F3NO4 — CID 138532499

IUPAC4-[2-(4-methoxyphenyl)-5-[3-(2,2,2-trifluoroethoxy)propyl]-3-pyridinyl]benzoic acid
SMILESCOc1ccc(-c2ncc(CCCOCC(F)(F)F)cc2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C24H22F3NO4/c1-31-20-10-8-18(9-11-20)22-21(17-4-6-19(7-5-17)23(29)30)13-16(14-28-22)3-2-12-32-15-24(25,26)27/h4-11,13-14H,2-3,12,15H2,1H3,(H,29,30)
InChIKeyUPECYRPLOLYPCW-UHFFFAOYSA-N
MW445.44 g/mol
LogP5.63
Rot. Bonds9

About 4-[2-(4-methoxyphenyl)-5-[3-(2,2,2-trifluoroethoxy)propyl]-3-pyridinyl]benzoic acid

4-[2-(4-methoxyphenyl)-5-[3-(2,2,2-trifluoroethoxy)propyl]-3-pyridinyl]benzoic acid (PubChem CID 138532499) has the molecular formula C24H22F3NO4 and a molecular weight of 445.44 g/mol. Its IUPAC name is 4-[2-(4-methoxyphenyl)-5-[3-(2,2,2-trifluoroethoxy)propyl]-3-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(4-methoxyphenyl)-5-[3-(2,2,2-trifluoroethoxy)propyl]-3-pyridinyl]benzoic acid
PubChem CID138532499
Molecular FormulaC24H22F3NO4
Molecular Weight445.44 g/mol
Exact Mass445.15
IUPAC Name4-[2-(4-methoxyphenyl)-5-[3-(2,2,2-trifluoroethoxy)propyl]-3-pyridinyl]benzoic acid
SMILESCOc1ccc(-c2ncc(CCCOCC(F)(F)F)cc2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C24H22F3NO4/c1-31-20-10-8-18(9-11-20)22-21(17-4-6-19(7-5-17)23(29)30)13-16(14-28-22)3-2-12-32-15-24(25,26)27/h4-11,13-14H,2-3,12,15H2,1H3,(H,29,30)
InChIKeyUPECYRPLOLYPCW-UHFFFAOYSA-N
XLogP5.63
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.44
LogP ≤ 55.63
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-(4-methoxyphenyl)-5-[3-(2,2,2-trifluoroethoxy)propyl]-3-pyridinyl]benzoic acid?
The IUPAC name of 4-[2-(4-methoxyphenyl)-5-[3-(2,2,2-trifluoroethoxy)propyl]-3-pyridinyl]benzoic acid (CID 138532499) is 4-[2-(4-methoxyphenyl)-5-[3-(2,2,2-trifluoroethoxy)propyl]-3-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[2-(4-methoxyphenyl)-5-[3-(2,2,2-trifluoroethoxy)propyl]-3-pyridinyl]benzoic acid?
The canonical SMILES for 4-[2-(4-methoxyphenyl)-5-[3-(2,2,2-trifluoroethoxy)propyl]-3-pyridinyl]benzoic acid is COc1ccc(-c2ncc(CCCOCC(F)(F)F)cc2-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[2-(4-methoxyphenyl)-5-[3-(2,2,2-trifluoroethoxy)propyl]-3-pyridinyl]benzoic acid?
The InChIKey is UPECYRPLOLYPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3NO4/c1-31-20-10-8-18(9-11-20)22-21(17-4-6-19(7-5-17)23(29)30)13-16(14-28-22)3-2-12-32-15-24(25,26)27/h4-11,13-14H,2-3,12,15H2,1H3,(H,29,30).
What are the key properties of 4-[2-(4-methoxyphenyl)-5-[3-(2,2,2-trifluoroethoxy)propyl]-3-pyridinyl]benzoic acid?
4-[2-(4-methoxyphenyl)-5-[3-(2,2,2-trifluoroethoxy)propyl]-3-pyridinyl]benzoic acid has a molecular weight of 445.44 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methoxyphenyl)-5-[3-(2,2,2-trifluoroethoxy)propyl]-3-pyridinyl]benzoic acid is sourced from PubChem (CID 138532499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).