(2R)-2-[4-(4-chlorophenyl)phenoxy]-4-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid

C23H16ClF2N3O4 — CID 66825366

IUPAC(2R)-2-[4-(4-chlorophenyl)phenoxy]-4-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESO=C(O)[C@@H](CCn1nnc2cc(F)c(F)cc2c1=O)Oc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H16ClF2N3O4/c24-15-5-1-13(2-6-15)14-3-7-16(8-4-14)33-21(23(31)32)9-10-29-22(30)17-11-18(25)19(26)12-20(17)27-28-29/h1-8,11-12,21H,9-10H2,(H,31,32)/t21-/m1/s1
InChIKeyHRIUTPQCXWDLPI-OAQYLSRUSA-N
MW471.85 g/mol
LogP4.31
Rot. Bonds7

About (2R)-2-[4-(4-chlorophenyl)phenoxy]-4-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid

(2R)-2-[4-(4-chlorophenyl)phenoxy]-4-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (PubChem CID 66825366) has the molecular formula C23H16ClF2N3O4 and a molecular weight of 471.85 g/mol. Its IUPAC name is (2R)-2-[4-(4-chlorophenyl)phenoxy]-4-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-(4-chlorophenyl)phenoxy]-4-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
PubChem CID66825366
Molecular FormulaC23H16ClF2N3O4
Molecular Weight471.85 g/mol
Exact Mass471.08
IUPAC Name(2R)-2-[4-(4-chlorophenyl)phenoxy]-4-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESO=C(O)[C@@H](CCn1nnc2cc(F)c(F)cc2c1=O)Oc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H16ClF2N3O4/c24-15-5-1-13(2-6-15)14-3-7-16(8-4-14)33-21(23(31)32)9-10-29-22(30)17-11-18(25)19(26)12-20(17)27-28-29/h1-8,11-12,21H,9-10H2,(H,31,32)/t21-/m1/s1
InChIKeyHRIUTPQCXWDLPI-OAQYLSRUSA-N
XLogP4.31
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.85
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(4-chlorophenyl)phenoxy]-4-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The IUPAC name of (2R)-2-[4-(4-chlorophenyl)phenoxy]-4-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (CID 66825366) is (2R)-2-[4-(4-chlorophenyl)phenoxy]-4-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.
What is the SMILES notation for (2R)-2-[4-(4-chlorophenyl)phenoxy]-4-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The canonical SMILES for (2R)-2-[4-(4-chlorophenyl)phenoxy]-4-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is O=C(O)[C@@H](CCn1nnc2cc(F)c(F)cc2c1=O)Oc1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of (2R)-2-[4-(4-chlorophenyl)phenoxy]-4-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The InChIKey is HRIUTPQCXWDLPI-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H16ClF2N3O4/c24-15-5-1-13(2-6-15)14-3-7-16(8-4-14)33-21(23(31)32)9-10-29-22(30)17-11-18(25)19(26)12-20(17)27-28-29/h1-8,11-12,21H,9-10H2,(H,31,32)/t21-/m1/s1.
What are the key properties of (2R)-2-[4-(4-chlorophenyl)phenoxy]-4-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
(2R)-2-[4-(4-chlorophenyl)phenoxy]-4-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid has a molecular weight of 471.85 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(4-chlorophenyl)phenoxy]-4-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is sourced from PubChem (CID 66825366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).