3-[4-(4-chloro-N-methylanilino)benzoyl]-5-[2-chloro-4-(trifluoromethyl)anilino]benzoic acid

C28H19Cl2F3N2O3 — CID 58034085

IUPAC3-[4-(4-chloro-N-methylanilino)benzoyl]-5-[2-chloro-4-(trifluoromethyl)anilino]benzoic acid
SMILESCN(c1ccc(Cl)cc1)c1ccc(C(=O)c2cc(Nc3ccc(C(F)(F)F)cc3Cl)cc(C(=O)O)c2)cc1
InChIInChI=1S/C28H19Cl2F3N2O3/c1-35(23-9-5-20(29)6-10-23)22-7-2-16(3-8-22)26(36)17-12-18(27(37)38)14-21(13-17)34-25-11-4-19(15-24(25)30)28(31,32)33/h2-15,34H,1H3,(H,37,38)
InChIKeyCPJQYVUDTWAPHB-UHFFFAOYSA-N
MW559.37 g/mol
LogP8.45
Rot. Bonds7

About 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-[2-chloro-4-(trifluoromethyl)anilino]benzoic acid

3-[4-(4-chloro-N-methylanilino)benzoyl]-5-[2-chloro-4-(trifluoromethyl)anilino]benzoic acid (PubChem CID 58034085) has the molecular formula C28H19Cl2F3N2O3 and a molecular weight of 559.37 g/mol. Its IUPAC name is 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-[2-chloro-4-(trifluoromethyl)anilino]benzoic acid.

Molecular Properties

Compound Name3-[4-(4-chloro-N-methylanilino)benzoyl]-5-[2-chloro-4-(trifluoromethyl)anilino]benzoic acid
PubChem CID58034085
Molecular FormulaC28H19Cl2F3N2O3
Molecular Weight559.37 g/mol
Exact Mass558.07
IUPAC Name3-[4-(4-chloro-N-methylanilino)benzoyl]-5-[2-chloro-4-(trifluoromethyl)anilino]benzoic acid
SMILESCN(c1ccc(Cl)cc1)c1ccc(C(=O)c2cc(Nc3ccc(C(F)(F)F)cc3Cl)cc(C(=O)O)c2)cc1
InChIInChI=1S/C28H19Cl2F3N2O3/c1-35(23-9-5-20(29)6-10-23)22-7-2-16(3-8-22)26(36)17-12-18(27(37)38)14-21(13-17)34-25-11-4-19(15-24(25)30)28(31,32)33/h2-15,34H,1H3,(H,37,38)
InChIKeyCPJQYVUDTWAPHB-UHFFFAOYSA-N
XLogP8.45
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.37
LogP ≤ 58.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-[2-chloro-4-(trifluoromethyl)anilino]benzoic acid?
The IUPAC name of 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-[2-chloro-4-(trifluoromethyl)anilino]benzoic acid (CID 58034085) is 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-[2-chloro-4-(trifluoromethyl)anilino]benzoic acid.
What is the SMILES notation for 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-[2-chloro-4-(trifluoromethyl)anilino]benzoic acid?
The canonical SMILES for 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-[2-chloro-4-(trifluoromethyl)anilino]benzoic acid is CN(c1ccc(Cl)cc1)c1ccc(C(=O)c2cc(Nc3ccc(C(F)(F)F)cc3Cl)cc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-[2-chloro-4-(trifluoromethyl)anilino]benzoic acid?
The InChIKey is CPJQYVUDTWAPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19Cl2F3N2O3/c1-35(23-9-5-20(29)6-10-23)22-7-2-16(3-8-22)26(36)17-12-18(27(37)38)14-21(13-17)34-25-11-4-19(15-24(25)30)28(31,32)33/h2-15,34H,1H3,(H,37,38).
What are the key properties of 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-[2-chloro-4-(trifluoromethyl)anilino]benzoic acid?
3-[4-(4-chloro-N-methylanilino)benzoyl]-5-[2-chloro-4-(trifluoromethyl)anilino]benzoic acid has a molecular weight of 559.37 g/mol, XLogP of 8.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-[2-chloro-4-(trifluoromethyl)anilino]benzoic acid is sourced from PubChem (CID 58034085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).