3-[2-methoxy-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid

C27H28F3NO4 — CID 58629935

IUPAC3-[2-methoxy-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid
SMILESCCCCC(Oc1ccc(CCC(=O)O)c(OC)c1)c1cccc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C27H28F3NO4/c1-3-4-8-24(35-21-15-11-19(12-16-26(32)33)25(17-21)34-2)23-7-5-6-22(31-23)18-9-13-20(14-10-18)27(28,29)30/h5-7,9-11,13-15,17,24H,3-4,8,12,16H2,1-2H3,(H,32,33)
InChIKeyHMAUXJLDINVDRL-UHFFFAOYSA-N
MW487.52 g/mol
LogP7.10
Rot. Bonds11

About 3-[2-methoxy-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid

3-[2-methoxy-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid (PubChem CID 58629935) has the molecular formula C27H28F3NO4 and a molecular weight of 487.52 g/mol. Its IUPAC name is 3-[2-methoxy-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-methoxy-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid
PubChem CID58629935
Molecular FormulaC27H28F3NO4
Molecular Weight487.52 g/mol
Exact Mass487.20
IUPAC Name3-[2-methoxy-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid
SMILESCCCCC(Oc1ccc(CCC(=O)O)c(OC)c1)c1cccc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C27H28F3NO4/c1-3-4-8-24(35-21-15-11-19(12-16-26(32)33)25(17-21)34-2)23-7-5-6-22(31-23)18-9-13-20(14-10-18)27(28,29)30/h5-7,9-11,13-15,17,24H,3-4,8,12,16H2,1-2H3,(H,32,33)
InChIKeyHMAUXJLDINVDRL-UHFFFAOYSA-N
XLogP7.10
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.52
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxy-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-methoxy-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid (CID 58629935) is 3-[2-methoxy-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-methoxy-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-methoxy-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid is CCCCC(Oc1ccc(CCC(=O)O)c(OC)c1)c1cccc(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 3-[2-methoxy-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid?
The InChIKey is HMAUXJLDINVDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3NO4/c1-3-4-8-24(35-21-15-11-19(12-16-26(32)33)25(17-21)34-2)23-7-5-6-22(31-23)18-9-13-20(14-10-18)27(28,29)30/h5-7,9-11,13-15,17,24H,3-4,8,12,16H2,1-2H3,(H,32,33).
What are the key properties of 3-[2-methoxy-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid?
3-[2-methoxy-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid has a molecular weight of 487.52 g/mol, XLogP of 7.10, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxy-4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid is sourced from PubChem (CID 58629935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).