5-[4-(3,4-difluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid

C26H23F2N3O4 — CID 66671263

About 5-[4-(3,4-difluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid

5-[4-(3,4-difluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid (PubChem CID 66671263) has the molecular formula C26H23F2N3O4 and a molecular weight of 479.48 g/mol. Its IUPAC name is 5-[4-(3,4-difluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[4-(3,4-difluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
• PubChem CID: 66671263
• Molecular Formula: C26H23F2N3O4
• Molecular Weight: 479.48 g/mol
• Exact Mass: 479.17
• IUPAC Name: 5-[4-(3,4-difluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
• SMILES: O=C(O)C(CCn1nnc2ccccc2c1=O)C(O)CCc1ccc(-c2ccc(F)c(F)c2)cc1
• InChI: InChI=1S/C26H23F2N3O4/c27-21-11-10-18(15-22(21)28)17-8-5-16(6-9-17)7-12-24(32)20(26(34)35)13-14-31-25(33)19-3-1-2-4-23(19)29-30-31/h1-6,8-11,15,20,24,32H,7,12-14H2,(H,34,35)
• InChIKey: OOYNBFWJWSYOCW-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 105.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.48
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3,4-difluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid?

The IUPAC name of 5-[4-(3,4-difluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid (CID 66671263) is 5-[4-(3,4-difluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid.

What is the SMILES notation for 5-[4-(3,4-difluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid?

The canonical SMILES for 5-[4-(3,4-difluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid is O=C(O)C(CCn1nnc2ccccc2c1=O)C(O)CCc1ccc(-c2ccc(F)c(F)c2)cc1.

What is the InChIKey of 5-[4-(3,4-difluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid?

The InChIKey is OOYNBFWJWSYOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N3O4/c27-21-11-10-18(15-22(21)28)17-8-5-16(6-9-17)7-12-24(32)20(26(34)35)13-14-31-25(33)19-3-1-2-4-23(19)29-30-31/h1-6,8-11,15,20,24,32H,7,12-14H2,(H,34,35).

What are the key properties of 5-[4-(3,4-difluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid?

5-[4-(3,4-difluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid has a molecular weight of 479.48 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(3,4-difluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid is sourced from PubChem (CID 66671263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).