3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(2,5-difluoroanilino)benzoic acid

C27H19ClF2N2O3 — CID 58034083

IUPAC3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(2,5-difluoroanilino)benzoic acid
SMILESCN(c1ccc(Cl)cc1)c1ccc(C(=O)c2cc(Nc3cc(F)ccc3F)cc(C(=O)O)c2)cc1
InChIInChI=1S/C27H19ClF2N2O3/c1-32(23-9-4-19(28)5-10-23)22-7-2-16(3-8-22)26(33)17-12-18(27(34)35)14-21(13-17)31-25-15-20(29)6-11-24(25)30/h2-15,31H,1H3,(H,34,35)
InChIKeyNZNIAAXKKTYVDS-UHFFFAOYSA-N
MW492.91 g/mol
LogP7.06
Rot. Bonds7

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

3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(2,5-difluoroanilino)benzoic acid (PubChem CID 58034083) has the molecular formula C27H19ClF2N2O3 and a molecular weight of 492.91 g/mol. Its IUPAC name is 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(2,5-difluoroanilino)benzoic acid.

Molecular Properties

Compound Name3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(2,5-difluoroanilino)benzoic acid
PubChem CID58034083
Molecular FormulaC27H19ClF2N2O3
Molecular Weight492.91 g/mol
Exact Mass492.11
IUPAC Name3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(2,5-difluoroanilino)benzoic acid
SMILESCN(c1ccc(Cl)cc1)c1ccc(C(=O)c2cc(Nc3cc(F)ccc3F)cc(C(=O)O)c2)cc1
InChIInChI=1S/C27H19ClF2N2O3/c1-32(23-9-4-19(28)5-10-23)22-7-2-16(3-8-22)26(33)17-12-18(27(34)35)14-21(13-17)31-25-15-20(29)6-11-24(25)30/h2-15,31H,1H3,(H,34,35)
InChIKeyNZNIAAXKKTYVDS-UHFFFAOYSA-N
XLogP7.06
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.91
LogP ≤ 57.06
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-(2,5-difluoroanilino)benzoic acid?
The IUPAC name of 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(2,5-difluoroanilino)benzoic acid (CID 58034083) is 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(2,5-difluoroanilino)benzoic acid.
What is the SMILES notation for 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(2,5-difluoroanilino)benzoic acid?
The canonical SMILES for 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(2,5-difluoroanilino)benzoic acid is CN(c1ccc(Cl)cc1)c1ccc(C(=O)c2cc(Nc3cc(F)ccc3F)cc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(2,5-difluoroanilino)benzoic acid?
The InChIKey is NZNIAAXKKTYVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClF2N2O3/c1-32(23-9-4-19(28)5-10-23)22-7-2-16(3-8-22)26(33)17-12-18(27(34)35)14-21(13-17)31-25-15-20(29)6-11-24(25)30/h2-15,31H,1H3,(H,34,35).
What are the key properties of 3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(2,5-difluoroanilino)benzoic acid?
3-[4-(4-chloro-N-methylanilino)benzoyl]-5-(2,5-difluoroanilino)benzoic acid has a molecular weight of 492.91 g/mol, XLogP of 7.06, 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-(2,5-difluoroanilino)benzoic acid is sourced from PubChem (CID 58034083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).