2-[[2-chloro-6-fluoro-4-[3-(2-methylpropoxy)phenyl]phenyl]carbamoyl]benzoic acid;2-[[2,6-dichloro-4-(2-chlorophenyl)phenyl]carbamoyl]benzoic acid;2-[[2,6-difluoro-4-(2-fluorophenyl)phenyl]carbamoyl]benzoic acid

C64H45Cl4F4N3O10 — CID 159257354

About 2-[[2-chloro-6-fluoro-4-[3-(2-methylpropoxy)phenyl]phenyl]carbamoyl]benzoic acid;2-[[2,6-dichloro-4-(2-chlorophenyl)phenyl]carbamoyl]benzoic acid;2-[[2,6-difluoro-4-(2-fluorophenyl)phenyl]carbamoyl]benzoic acid

2-[[2-chloro-6-fluoro-4-[3-(2-methylpropoxy)phenyl]phenyl]carbamoyl]benzoic acid;2-[[2,6-dichloro-4-(2-chlorophenyl)phenyl]carbamoyl]benzoic acid;2-[[2,6-difluoro-4-(2-fluorophenyl)phenyl]carbamoyl]benzoic acid (PubChem CID 159257354) has the molecular formula C64H45Cl4F4N3O10 and a molecular weight of 1233.88 g/mol. Its IUPAC name is 2-[[2-chloro-6-fluoro-4-[3-(2-methylpropoxy)phenyl]phenyl]carbamoyl]benzoic acid;2-[[2,6-dichloro-4-(2-chlorophenyl)phenyl]carbamoyl]benzoic acid;2-[[2,6-difluoro-4-(2-fluorophenyl)phenyl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[2-chloro-6-fluoro-4-[3-(2-methylpropoxy)phenyl]phenyl]carbamoyl]benzoic acid;2-[[2,6-dichloro-4-(2-chlorophenyl)phenyl]carbamoyl]benzoic acid;2-[[2,6-difluoro-4-(2-fluorophenyl)phenyl]carbamoyl]benzoic acid
• PubChem CID: 159257354
• Molecular Formula: C64H45Cl4F4N3O10
• Molecular Weight: 1233.88 g/mol
• Exact Mass: 1231.18
• IUPAC Name: 2-[[2-chloro-6-fluoro-4-[3-(2-methylpropoxy)phenyl]phenyl]carbamoyl]benzoic acid;2-[[2,6-dichloro-4-(2-chlorophenyl)phenyl]carbamoyl]benzoic acid;2-[[2,6-difluoro-4-(2-fluorophenyl)phenyl]carbamoyl]benzoic acid
• SMILES: CC(C)COc1cccc(-c2cc(F)c(NC(=O)c3ccccc3C(=O)O)c(Cl)c2)c1.O=C(O)c1ccccc1C(=O)Nc1c(Cl)cc(-c2ccccc2Cl)cc1Cl.O=C(O)c1ccccc1C(=O)Nc1c(F)cc(-c2ccccc2F)cc1F
• InChI: InChI=1S/C24H21ClFNO4.C20H12Cl3NO3.C20H12F3NO3/c1-14(2)13-31-17-7-5-6-15(10-17)16-11-20(25)22(21(26)12-16)27-23(28)18-8-3-4-9-19(18)24(29)30;2*21-15-8-4-3-5-12(15)11-9-16(22)18(17(23)10-11)24-19(25)13-6-1-2-7-14(13)20(26)27/h3-12,14H,13H2,1-2H3,(H,27,28)(H,29,30);2*1-10H,(H,24,25)(H,26,27)
• InChIKey: KWBJPFAWTKLMJN-UHFFFAOYSA-N
• XLogP: 17.12
• TPSA: 208.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1233.88
LogP ≤ 5	17.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-6-fluoro-4-[3-(2-methylpropoxy)phenyl]phenyl]carbamoyl]benzoic acid;2-[[2,6-dichloro-4-(2-chlorophenyl)phenyl]carbamoyl]benzoic acid;2-[[2,6-difluoro-4-(2-fluorophenyl)phenyl]carbamoyl]benzoic acid?

The IUPAC name of 2-[[2-chloro-6-fluoro-4-[3-(2-methylpropoxy)phenyl]phenyl]carbamoyl]benzoic acid;2-[[2,6-dichloro-4-(2-chlorophenyl)phenyl]carbamoyl]benzoic acid;2-[[2,6-difluoro-4-(2-fluorophenyl)phenyl]carbamoyl]benzoic acid (CID 159257354) is 2-[[2-chloro-6-fluoro-4-[3-(2-methylpropoxy)phenyl]phenyl]carbamoyl]benzoic acid;2-[[2,6-dichloro-4-(2-chlorophenyl)phenyl]carbamoyl]benzoic acid;2-[[2,6-difluoro-4-(2-fluorophenyl)phenyl]carbamoyl]benzoic acid.

What is the SMILES notation for 2-[[2-chloro-6-fluoro-4-[3-(2-methylpropoxy)phenyl]phenyl]carbamoyl]benzoic acid;2-[[2,6-dichloro-4-(2-chlorophenyl)phenyl]carbamoyl]benzoic acid;2-[[2,6-difluoro-4-(2-fluorophenyl)phenyl]carbamoyl]benzoic acid?

The canonical SMILES for 2-[[2-chloro-6-fluoro-4-[3-(2-methylpropoxy)phenyl]phenyl]carbamoyl]benzoic acid;2-[[2,6-dichloro-4-(2-chlorophenyl)phenyl]carbamoyl]benzoic acid;2-[[2,6-difluoro-4-(2-fluorophenyl)phenyl]carbamoyl]benzoic acid is CC(C)COc1cccc(-c2cc(F)c(NC(=O)c3ccccc3C(=O)O)c(Cl)c2)c1.O=C(O)c1ccccc1C(=O)Nc1c(Cl)cc(-c2ccccc2Cl)cc1Cl.O=C(O)c1ccccc1C(=O)Nc1c(F)cc(-c2ccccc2F)cc1F.

What is the InChIKey of 2-[[2-chloro-6-fluoro-4-[3-(2-methylpropoxy)phenyl]phenyl]carbamoyl]benzoic acid;2-[[2,6-dichloro-4-(2-chlorophenyl)phenyl]carbamoyl]benzoic acid;2-[[2,6-difluoro-4-(2-fluorophenyl)phenyl]carbamoyl]benzoic acid?

The InChIKey is KWBJPFAWTKLMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFNO4.C20H12Cl3NO3.C20H12F3NO3/c1-14(2)13-31-17-7-5-6-15(10-17)16-11-20(25)22(21(26)12-16)27-23(28)18-8-3-4-9-19(18)24(29)30;2*21-15-8-4-3-5-12(15)11-9-16(22)18(17(23)10-11)24-19(25)13-6-1-2-7-14(13)20(26)27/h3-12,14H,13H2,1-2H3,(H,27,28)(H,29,30);2*1-10H,(H,24,25)(H,26,27).

What are the key properties of 2-[[2-chloro-6-fluoro-4-[3-(2-methylpropoxy)phenyl]phenyl]carbamoyl]benzoic acid;2-[[2,6-dichloro-4-(2-chlorophenyl)phenyl]carbamoyl]benzoic acid;2-[[2,6-difluoro-4-(2-fluorophenyl)phenyl]carbamoyl]benzoic acid?

2-[[2-chloro-6-fluoro-4-[3-(2-methylpropoxy)phenyl]phenyl]carbamoyl]benzoic acid;2-[[2,6-dichloro-4-(2-chlorophenyl)phenyl]carbamoyl]benzoic acid;2-[[2,6-difluoro-4-(2-fluorophenyl)phenyl]carbamoyl]benzoic acid has a molecular weight of 1233.88 g/mol, XLogP of 17.12, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-chloro-6-fluoro-4-[3-(2-methylpropoxy)phenyl]phenyl]carbamoyl]benzoic acid;2-[[2,6-dichloro-4-(2-chlorophenyl)phenyl]carbamoyl]benzoic acid;2-[[2,6-difluoro-4-(2-fluorophenyl)phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 159257354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).