3-[3-chloro-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]prop-2-enoic acid

C26H23ClF3NO3 — CID 69212718

About 3-[3-chloro-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]prop-2-enoic acid

3-[3-chloro-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]prop-2-enoic acid (PubChem CID 69212718) has the molecular formula C26H23ClF3NO3 and a molecular weight of 489.92 g/mol. Its IUPAC name is 3-[3-chloro-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[3-chloro-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]prop-2-enoic acid
• PubChem CID: 69212718
• Molecular Formula: C26H23ClF3NO3
• Molecular Weight: 489.92 g/mol
• Exact Mass: 489.13
• IUPAC Name: 3-[3-chloro-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]prop-2-enoic acid
• SMILES: CCCC[C@@H](Oc1ccc(C=CC(=O)O)cc1Cl)c1cccc(-c2ccc(C(F)(F)F)cc2)n1
• InChI: InChI=1S/C26H23ClF3NO3/c1-2-3-7-24(34-23-14-8-17(16-20(23)27)9-15-25(32)33)22-6-4-5-21(31-22)18-10-12-19(13-11-18)26(28,29)30/h4-6,8-16,24H,2-3,7H2,1H3,(H,32,33)/t24-/m1/s1
• InChIKey: DREAEPVIFYDOTJ-XMMPIXPASA-N
• XLogP: 7.83
• TPSA: 59.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.92
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]prop-2-enoic acid?

The IUPAC name of 3-[3-chloro-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]prop-2-enoic acid (CID 69212718) is 3-[3-chloro-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]prop-2-enoic acid.

What is the SMILES notation for 3-[3-chloro-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]prop-2-enoic acid?

The canonical SMILES for 3-[3-chloro-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]prop-2-enoic acid is CCCC[C@@H](Oc1ccc(C=CC(=O)O)cc1Cl)c1cccc(-c2ccc(C(F)(F)F)cc2)n1.

What is the InChIKey of 3-[3-chloro-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]prop-2-enoic acid?

The InChIKey is DREAEPVIFYDOTJ-XMMPIXPASA-N. The full InChI is InChI=1S/C26H23ClF3NO3/c1-2-3-7-24(34-23-14-8-17(16-20(23)27)9-15-25(32)33)22-6-4-5-21(31-22)18-10-12-19(13-11-18)26(28,29)30/h4-6,8-16,24H,2-3,7H2,1H3,(H,32,33)/t24-/m1/s1.

What are the key properties of 3-[3-chloro-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]prop-2-enoic acid?

3-[3-chloro-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]prop-2-enoic acid has a molecular weight of 489.92 g/mol, XLogP of 7.83, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-chloro-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 69212718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).