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

C30H26Cl3NO5 — CID 71228839

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

4-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclohexa-2,4-dien-1-yl]-3-hydroxycyclobutyl]benzoic acid (PubChem CID 71228839) has the molecular formula C30H26Cl3NO5 and a molecular weight of 586.90 g/mol. Its IUPAC name is 4-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclohexa-2,4-dien-1-yl]-3-hydroxycyclobutyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclohexa-2,4-dien-1-yl]-3-hydroxycyclobutyl]benzoic acid
• PubChem CID: 71228839
• Molecular Formula: C30H26Cl3NO5
• Molecular Weight: 586.90 g/mol
• Exact Mass: 585.09
• IUPAC Name: 4-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclohexa-2,4-dien-1-yl]-3-hydroxycyclobutyl]benzoic acid
• SMILES: O=C(O)c1ccc(C2CC(O)(C3CC=C(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)C=C3Cl)C2)cc1
• InChI: InChI=1S/C30H26Cl3NO5/c31-23-2-1-3-24(32)26(23)27-21(28(39-34-27)17-6-7-17)15-38-20-10-11-22(25(33)12-20)30(37)13-19(14-30)16-4-8-18(9-5-16)29(35)36/h1-5,8-10,12,17,19,22,37H,6-7,11,13-15H2,(H,35,36)
• InChIKey: NPCMHRUHUHQYMD-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• 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	8.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclohexa-2,4-dien-1-yl]-3-hydroxycyclobutyl]benzoic acid (CID 71228839) is 4-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclohexa-2,4-dien-1-yl]-3-hydroxycyclobutyl]benzoic acid.

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

The canonical SMILES for 4-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclohexa-2,4-dien-1-yl]-3-hydroxycyclobutyl]benzoic acid is O=C(O)c1ccc(C2CC(O)(C3CC=C(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)C=C3Cl)C2)cc1.

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

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

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

4-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclohexa-2,4-dien-1-yl]-3-hydroxycyclobutyl]benzoic acid has a molecular weight of 586.90 g/mol, XLogP of 8.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclohexa-2,4-dien-1-yl]-3-hydroxycyclobutyl]benzoic acid is sourced from PubChem (CID 71228839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).