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

C28H22Cl3NO5 — CID 70664011

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

4-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-(2-hydroxyethyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid (PubChem CID 70664011) has the molecular formula C28H22Cl3NO5 and a molecular weight of 558.85 g/mol. Its IUPAC name is 4-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-(2-hydroxyethyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-(2-hydroxyethyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid
• PubChem CID: 70664011
• Molecular Formula: C28H22Cl3NO5
• Molecular Weight: 558.85 g/mol
• Exact Mass: 557.06
• IUPAC Name: 4-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-(2-hydroxyethyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid
• SMILES: O=C(O)c1ccc(C2CC2c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3CCO)cc2Cl)cc1
• InChI: InChI=1S/C28H22Cl3NO5/c29-22-2-1-3-23(30)26(22)27-21(25(10-11-33)37-32-27)14-36-17-8-9-18(24(31)12-17)20-13-19(20)15-4-6-16(7-5-15)28(34)35/h1-9,12,19-20,33H,10-11,13-14H2,(H,34,35)
• InChIKey: BOMIUXHYEJHZOA-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.85
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-(2-hydroxyethyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid (CID 70664011) is 4-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-(2-hydroxyethyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid.

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

The canonical SMILES for 4-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-(2-hydroxyethyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid is O=C(O)c1ccc(C2CC2c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3CCO)cc2Cl)cc1.

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

The InChIKey is BOMIUXHYEJHZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl3NO5/c29-22-2-1-3-23(30)26(22)27-21(25(10-11-33)37-32-27)14-36-17-8-9-18(24(31)12-17)20-13-19(20)15-4-6-16(7-5-15)28(34)35/h1-9,12,19-20,33H,10-11,13-14H2,(H,34,35).

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

4-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-(2-hydroxyethyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid has a molecular weight of 558.85 g/mol, XLogP of 7.38, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-(2-hydroxyethyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid is sourced from PubChem (CID 70664011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).