2-[[3-phenoxy-4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoic acid

C27H18F3NO4 — CID 11454378

IUPAC2-[[3-phenoxy-4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)c1ccc(-c2ccc(C(F)(F)F)cc2)c(Oc2ccccc2)c1
InChIInChI=1S/C27H18F3NO4/c28-27(29,30)19-13-10-17(11-14-19)21-15-12-18(16-24(21)35-20-6-2-1-3-7-20)25(32)31-23-9-5-4-8-22(23)26(33)34/h1-16H,(H,31,32)(H,33,34)
InChIKeyCBMHIMZUNFBWLA-UHFFFAOYSA-N
MW477.44 g/mol
LogP7.12
Rot. Bonds6

About 2-[[3-phenoxy-4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoic acid

2-[[3-phenoxy-4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoic acid (PubChem CID 11454378) has the molecular formula C27H18F3NO4 and a molecular weight of 477.44 g/mol. Its IUPAC name is 2-[[3-phenoxy-4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[3-phenoxy-4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoic acid
PubChem CID11454378
Molecular FormulaC27H18F3NO4
Molecular Weight477.44 g/mol
Exact Mass477.12
IUPAC Name2-[[3-phenoxy-4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)c1ccc(-c2ccc(C(F)(F)F)cc2)c(Oc2ccccc2)c1
InChIInChI=1S/C27H18F3NO4/c28-27(29,30)19-13-10-17(11-14-19)21-15-12-18(16-24(21)35-20-6-2-1-3-7-20)25(32)31-23-9-5-4-8-22(23)26(33)34/h1-16H,(H,31,32)(H,33,34)
InChIKeyCBMHIMZUNFBWLA-UHFFFAOYSA-N
XLogP7.12
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.44
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-phenoxy-4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoic acid?
The IUPAC name of 2-[[3-phenoxy-4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoic acid (CID 11454378) is 2-[[3-phenoxy-4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[3-phenoxy-4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoic acid?
The canonical SMILES for 2-[[3-phenoxy-4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoic acid is O=C(Nc1ccccc1C(=O)O)c1ccc(-c2ccc(C(F)(F)F)cc2)c(Oc2ccccc2)c1.
What is the InChIKey of 2-[[3-phenoxy-4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoic acid?
The InChIKey is CBMHIMZUNFBWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F3NO4/c28-27(29,30)19-13-10-17(11-14-19)21-15-12-18(16-24(21)35-20-6-2-1-3-7-20)25(32)31-23-9-5-4-8-22(23)26(33)34/h1-16H,(H,31,32)(H,33,34).
What are the key properties of 2-[[3-phenoxy-4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoic acid?
2-[[3-phenoxy-4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoic acid has a molecular weight of 477.44 g/mol, XLogP of 7.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-phenoxy-4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzoic acid is sourced from PubChem (CID 11454378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).