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

C30H26Cl3NO5 — CID 89444457

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

3-[3-[2-chloro-4-[[3-cyclopropyl-3-(2,6-dichlorophenyl)-2H-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxycyclobutyl]benzoic acid (PubChem CID 89444457) has the molecular formula C30H26Cl3NO5 and a molecular weight of 586.90 g/mol. Its IUPAC name is 3-[3-[2-chloro-4-[[3-cyclopropyl-3-(2,6-dichlorophenyl)-2H-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxycyclobutyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[3-[2-chloro-4-[[3-cyclopropyl-3-(2,6-dichlorophenyl)-2H-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxycyclobutyl]benzoic acid
• PubChem CID: 89444457
• Molecular Formula: C30H26Cl3NO5
• Molecular Weight: 586.90 g/mol
• Exact Mass: 585.09
• IUPAC Name: 3-[3-[2-chloro-4-[[3-cyclopropyl-3-(2,6-dichlorophenyl)-2H-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxycyclobutyl]benzoic acid
• SMILES: O=C(O)c1cccc(C2CC(O)(c3ccc(OCC4=CONC4(c4c(Cl)cccc4Cl)C4CC4)cc3Cl)C2)c1
• InChI: InChI=1S/C30H26Cl3NO5/c31-24-5-2-6-25(32)27(24)30(20-7-8-20)21(16-39-34-30)15-38-22-9-10-23(26(33)12-22)29(37)13-19(14-29)17-3-1-4-18(11-17)28(35)36/h1-6,9-12,16,19-20,34,37H,7-8,13-15H2,(H,35,36)
• InChIKey: DAJAUOAQMXCMHW-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 88.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.90
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[3-[2-chloro-4-[[3-cyclopropyl-3-(2,6-dichlorophenyl)-2H-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxycyclobutyl]benzoic acid (CID 89444457) is 3-[3-[2-chloro-4-[[3-cyclopropyl-3-(2,6-dichlorophenyl)-2H-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxycyclobutyl]benzoic acid.

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

The canonical SMILES for 3-[3-[2-chloro-4-[[3-cyclopropyl-3-(2,6-dichlorophenyl)-2H-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxycyclobutyl]benzoic acid is O=C(O)c1cccc(C2CC(O)(c3ccc(OCC4=CONC4(c4c(Cl)cccc4Cl)C4CC4)cc3Cl)C2)c1.

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

The InChIKey is DAJAUOAQMXCMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl3NO5/c31-24-5-2-6-25(32)27(24)30(20-7-8-20)21(16-39-34-30)15-38-22-9-10-23(26(33)12-22)29(37)13-19(14-29)17-3-1-4-18(11-17)28(35)36/h1-6,9-12,16,19-20,34,37H,7-8,13-15H2,(H,35,36).

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

3-[3-[2-chloro-4-[[3-cyclopropyl-3-(2,6-dichlorophenyl)-2H-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxycyclobutyl]benzoic acid has a molecular weight of 586.90 g/mol, XLogP of 7.21, 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-[[3-cyclopropyl-3-(2,6-dichlorophenyl)-2H-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxycyclobutyl]benzoic acid is sourced from PubChem (CID 89444457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).