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

C27H18F3NO5 — CID 11375320

IUPAC2-[[3-phenoxy-4-[3-(trifluoromethoxy)phenyl]benzoyl]amino]benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)c1ccc(-c2cccc(OC(F)(F)F)c2)c(Oc2ccccc2)c1
InChIInChI=1S/C27H18F3NO5/c28-27(29,30)36-20-10-6-7-17(15-20)21-14-13-18(16-24(21)35-19-8-2-1-3-9-19)25(32)31-23-12-5-4-11-22(23)26(33)34/h1-16H,(H,31,32)(H,33,34)
InChIKeyAGRSYXKXDQDTLY-UHFFFAOYSA-N
MW493.44 g/mol
LogP6.99
Rot. Bonds7

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

2-[[3-phenoxy-4-[3-(trifluoromethoxy)phenyl]benzoyl]amino]benzoic acid (PubChem CID 11375320) has the molecular formula C27H18F3NO5 and a molecular weight of 493.44 g/mol. Its IUPAC name is 2-[[3-phenoxy-4-[3-(trifluoromethoxy)phenyl]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[3-phenoxy-4-[3-(trifluoromethoxy)phenyl]benzoyl]amino]benzoic acid
PubChem CID11375320
Molecular FormulaC27H18F3NO5
Molecular Weight493.44 g/mol
Exact Mass493.11
IUPAC Name2-[[3-phenoxy-4-[3-(trifluoromethoxy)phenyl]benzoyl]amino]benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)c1ccc(-c2cccc(OC(F)(F)F)c2)c(Oc2ccccc2)c1
InChIInChI=1S/C27H18F3NO5/c28-27(29,30)36-20-10-6-7-17(15-20)21-14-13-18(16-24(21)35-19-8-2-1-3-9-19)25(32)31-23-12-5-4-11-22(23)26(33)34/h1-16H,(H,31,32)(H,33,34)
InChIKeyAGRSYXKXDQDTLY-UHFFFAOYSA-N
XLogP6.99
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.44
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-phenoxy-4-[3-(trifluoromethoxy)phenyl]benzoyl]amino]benzoic acid?
The IUPAC name of 2-[[3-phenoxy-4-[3-(trifluoromethoxy)phenyl]benzoyl]amino]benzoic acid (CID 11375320) is 2-[[3-phenoxy-4-[3-(trifluoromethoxy)phenyl]benzoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[3-phenoxy-4-[3-(trifluoromethoxy)phenyl]benzoyl]amino]benzoic acid?
The canonical SMILES for 2-[[3-phenoxy-4-[3-(trifluoromethoxy)phenyl]benzoyl]amino]benzoic acid is O=C(Nc1ccccc1C(=O)O)c1ccc(-c2cccc(OC(F)(F)F)c2)c(Oc2ccccc2)c1.
What is the InChIKey of 2-[[3-phenoxy-4-[3-(trifluoromethoxy)phenyl]benzoyl]amino]benzoic acid?
The InChIKey is AGRSYXKXDQDTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F3NO5/c28-27(29,30)36-20-10-6-7-17(15-20)21-14-13-18(16-24(21)35-19-8-2-1-3-9-19)25(32)31-23-12-5-4-11-22(23)26(33)34/h1-16H,(H,31,32)(H,33,34).
What are the key properties of 2-[[3-phenoxy-4-[3-(trifluoromethoxy)phenyl]benzoyl]amino]benzoic acid?
2-[[3-phenoxy-4-[3-(trifluoromethoxy)phenyl]benzoyl]amino]benzoic acid has a molecular weight of 493.44 g/mol, XLogP of 6.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-phenoxy-4-[3-(trifluoromethoxy)phenyl]benzoyl]amino]benzoic acid is sourced from PubChem (CID 11375320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).