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

C24H17ClF3N3O4 — CID 66826712

IUPAC2-[4-(4-chlorophenyl)phenoxy]-4-[4-oxo-7-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]butanoic acid
SMILESO=C(O)C(CCn1nnc2cc(C(F)(F)F)ccc2c1=O)Oc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H17ClF3N3O4/c25-17-6-1-14(2-7-17)15-3-8-18(9-4-15)35-21(23(33)34)11-12-31-22(32)19-10-5-16(24(26,27)28)13-20(19)29-30-31/h1-10,13,21H,11-12H2,(H,33,34)
InChIKeyWMEFJTRVWNFDAR-UHFFFAOYSA-N
MW503.86 g/mol
LogP5.05
Rot. Bonds7

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

2-[4-(4-chlorophenyl)phenoxy]-4-[4-oxo-7-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]butanoic acid (PubChem CID 66826712) has the molecular formula C24H17ClF3N3O4 and a molecular weight of 503.86 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)phenoxy]-4-[4-oxo-7-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]butanoic acid.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)phenoxy]-4-[4-oxo-7-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]butanoic acid
PubChem CID66826712
Molecular FormulaC24H17ClF3N3O4
Molecular Weight503.86 g/mol
Exact Mass503.09
IUPAC Name2-[4-(4-chlorophenyl)phenoxy]-4-[4-oxo-7-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]butanoic acid
SMILESO=C(O)C(CCn1nnc2cc(C(F)(F)F)ccc2c1=O)Oc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H17ClF3N3O4/c25-17-6-1-14(2-7-17)15-3-8-18(9-4-15)35-21(23(33)34)11-12-31-22(32)19-10-5-16(24(26,27)28)13-20(19)29-30-31/h1-10,13,21H,11-12H2,(H,33,34)
InChIKeyWMEFJTRVWNFDAR-UHFFFAOYSA-N
XLogP5.05
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.86
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)phenoxy]-4-[4-oxo-7-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]butanoic acid?
The IUPAC name of 2-[4-(4-chlorophenyl)phenoxy]-4-[4-oxo-7-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]butanoic acid (CID 66826712) is 2-[4-(4-chlorophenyl)phenoxy]-4-[4-oxo-7-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]butanoic acid.
What is the SMILES notation for 2-[4-(4-chlorophenyl)phenoxy]-4-[4-oxo-7-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]butanoic acid?
The canonical SMILES for 2-[4-(4-chlorophenyl)phenoxy]-4-[4-oxo-7-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]butanoic acid is O=C(O)C(CCn1nnc2cc(C(F)(F)F)ccc2c1=O)Oc1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[4-(4-chlorophenyl)phenoxy]-4-[4-oxo-7-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]butanoic acid?
The InChIKey is WMEFJTRVWNFDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF3N3O4/c25-17-6-1-14(2-7-17)15-3-8-18(9-4-15)35-21(23(33)34)11-12-31-22(32)19-10-5-16(24(26,27)28)13-20(19)29-30-31/h1-10,13,21H,11-12H2,(H,33,34).
What are the key properties of 2-[4-(4-chlorophenyl)phenoxy]-4-[4-oxo-7-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]butanoic acid?
2-[4-(4-chlorophenyl)phenoxy]-4-[4-oxo-7-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]butanoic acid has a molecular weight of 503.86 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)phenoxy]-4-[4-oxo-7-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]butanoic acid is sourced from PubChem (CID 66826712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).