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

C26H24FN3O4 — CID 11855731

IUPAC5-[4-(4-fluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
SMILESO=C(O)C(CCn1nnc2ccccc2c1=O)C(O)CCc1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C26H24FN3O4/c27-20-12-10-19(11-13-20)18-8-5-17(6-9-18)7-14-24(31)22(26(33)34)15-16-30-25(32)21-3-1-2-4-23(21)28-29-30/h1-6,8-13,22,24,31H,7,14-16H2,(H,33,34)
InChIKeySSONUJWEONUVOA-UHFFFAOYSA-N
MW461.49 g/mol
LogP3.68
Rot. Bonds9

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

5-[4-(4-fluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid (PubChem CID 11855731) has the molecular formula C26H24FN3O4 and a molecular weight of 461.49 g/mol. Its IUPAC name is 5-[4-(4-fluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid.

Molecular Properties

Compound Name5-[4-(4-fluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
PubChem CID11855731
Molecular FormulaC26H24FN3O4
Molecular Weight461.49 g/mol
Exact Mass461.18
IUPAC Name5-[4-(4-fluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
SMILESO=C(O)C(CCn1nnc2ccccc2c1=O)C(O)CCc1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C26H24FN3O4/c27-20-12-10-19(11-13-20)18-8-5-17(6-9-18)7-14-24(31)22(26(33)34)15-16-30-25(32)21-3-1-2-4-23(21)28-29-30/h1-6,8-13,22,24,31H,7,14-16H2,(H,33,34)
InChIKeySSONUJWEONUVOA-UHFFFAOYSA-N
XLogP3.68
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-fluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid?
The IUPAC name of 5-[4-(4-fluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid (CID 11855731) is 5-[4-(4-fluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid.
What is the SMILES notation for 5-[4-(4-fluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid?
The canonical SMILES for 5-[4-(4-fluorophenyl)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)cc2)cc1.
What is the InChIKey of 5-[4-(4-fluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid?
The InChIKey is SSONUJWEONUVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O4/c27-20-12-10-19(11-13-20)18-8-5-17(6-9-18)7-14-24(31)22(26(33)34)15-16-30-25(32)21-3-1-2-4-23(21)28-29-30/h1-6,8-13,22,24,31H,7,14-16H2,(H,33,34).
What are the key properties of 5-[4-(4-fluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid?
5-[4-(4-fluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid has a molecular weight of 461.49 g/mol, XLogP of 3.68, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-fluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid is sourced from PubChem (CID 11855731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).