3-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-2,3-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxycyclobutyl]-4-methylbenzoic acid

C31H28Cl3NO5 — CID 144506865

About 3-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-2,3-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxycyclobutyl]-4-methylbenzoic acid

3-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-2,3-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxycyclobutyl]-4-methylbenzoic acid (PubChem CID 144506865) has the molecular formula C31H28Cl3NO5 and a molecular weight of 600.93 g/mol. Its IUPAC name is 3-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-2,3-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxycyclobutyl]-4-methylbenzoic acid.

Molecular Properties

• Compound Name: 3-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-2,3-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxycyclobutyl]-4-methylbenzoic acid
• PubChem CID: 144506865
• Molecular Formula: C31H28Cl3NO5
• Molecular Weight: 600.93 g/mol
• Exact Mass: 599.10
• IUPAC Name: 3-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-2,3-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxycyclobutyl]-4-methylbenzoic acid
• SMILES: Cc1ccc(C(=O)O)cc1C1CC(O)(c2ccc(OCC3=C(C4CC4)ONC3c3c(Cl)cccc3Cl)cc2Cl)C1
• InChI: InChI=1S/C31H28Cl3NO5/c1-16-5-6-18(30(36)37)11-21(16)19-13-31(38,14-19)23-10-9-20(12-26(23)34)39-15-22-28(35-40-29(22)17-7-8-17)27-24(32)3-2-4-25(27)33/h2-6,9-12,17,19,28,35,38H,7-8,13-15H2,1H3,(H,36,37)
• InChIKey: FQHDIVMLDAWZTA-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 88.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.93
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-2,3-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxycyclobutyl]-4-methylbenzoic acid?

The IUPAC name of 3-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-2,3-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxycyclobutyl]-4-methylbenzoic acid (CID 144506865) is 3-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-2,3-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxycyclobutyl]-4-methylbenzoic acid.

What is the SMILES notation for 3-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-2,3-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxycyclobutyl]-4-methylbenzoic acid?

The canonical SMILES for 3-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-2,3-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxycyclobutyl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1C1CC(O)(c2ccc(OCC3=C(C4CC4)ONC3c3c(Cl)cccc3Cl)cc2Cl)C1.

What is the InChIKey of 3-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-2,3-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxycyclobutyl]-4-methylbenzoic acid?

The InChIKey is FQHDIVMLDAWZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28Cl3NO5/c1-16-5-6-18(30(36)37)11-21(16)19-13-31(38,14-19)23-10-9-20(12-26(23)34)39-15-22-28(35-40-29(22)17-7-8-17)27-24(32)3-2-4-25(27)33/h2-6,9-12,17,19,28,35,38H,7-8,13-15H2,1H3,(H,36,37).

What are the key properties of 3-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-2,3-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxycyclobutyl]-4-methylbenzoic acid?

3-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-2,3-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxycyclobutyl]-4-methylbenzoic acid has a molecular weight of 600.93 g/mol, XLogP of 7.74, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-2,3-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxycyclobutyl]-4-methylbenzoic acid is sourced from PubChem (CID 144506865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).