2-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]-5-(propanoylamino)benzoic acid

C30H22F5NO4 — CID 10076363

About 2-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]-5-(propanoylamino)benzoic acid

2-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]-5-(propanoylamino)benzoic acid (PubChem CID 10076363) has the molecular formula C30H22F5NO4 and a molecular weight of 555.50 g/mol. Its IUPAC name is 2-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]-5-(propanoylamino)benzoic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]-5-(propanoylamino)benzoic acid
• PubChem CID: 10076363
• Molecular Formula: C30H22F5NO4
• Molecular Weight: 555.50 g/mol
• Exact Mass: 555.15
• IUPAC Name: 2-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]-5-(propanoylamino)benzoic acid
• SMILES: CCC(=O)Nc1ccc(-c2ccccc2-c2cc(C(F)(F)F)ccc2OCc2ccc(F)cc2F)c(C(=O)O)c1
• InChI: InChI=1S/C30H22F5NO4/c1-2-28(37)36-20-10-11-23(25(15-20)29(38)39)21-5-3-4-6-22(21)24-13-18(30(33,34)35)8-12-27(24)40-16-17-7-9-19(31)14-26(17)32/h3-15H,2,16H2,1H3,(H,36,37)(H,38,39)
• InChIKey: ZDBQAOHMGKCFKH-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.50
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]-5-(propanoylamino)benzoic acid?

The IUPAC name of 2-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]-5-(propanoylamino)benzoic acid (CID 10076363) is 2-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]-5-(propanoylamino)benzoic acid.

What is the SMILES notation for 2-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]-5-(propanoylamino)benzoic acid?

The canonical SMILES for 2-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]-5-(propanoylamino)benzoic acid is CCC(=O)Nc1ccc(-c2ccccc2-c2cc(C(F)(F)F)ccc2OCc2ccc(F)cc2F)c(C(=O)O)c1.

What is the InChIKey of 2-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]-5-(propanoylamino)benzoic acid?

The InChIKey is ZDBQAOHMGKCFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F5NO4/c1-2-28(37)36-20-10-11-23(25(15-20)29(38)39)21-5-3-4-6-22(21)24-13-18(30(33,34)35)8-12-27(24)40-16-17-7-9-19(31)14-26(17)32/h3-15H,2,16H2,1H3,(H,36,37)(H,38,39).

What are the key properties of 2-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]-5-(propanoylamino)benzoic acid?

2-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]-5-(propanoylamino)benzoic acid has a molecular weight of 555.50 g/mol, XLogP of 7.94, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]-5-(propanoylamino)benzoic acid is sourced from PubChem (CID 10076363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).