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

C29H26Cl3NO4 — CID 88974180

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

4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorocyclohexa-1,3-dien-1-yl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid (PubChem CID 88974180) has the molecular formula C29H26Cl3NO4 and a molecular weight of 558.89 g/mol. Its IUPAC name is 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorocyclohexa-1,3-dien-1-yl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorocyclohexa-1,3-dien-1-yl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid
• PubChem CID: 88974180
• Molecular Formula: C29H26Cl3NO4
• Molecular Weight: 558.89 g/mol
• Exact Mass: 557.09
• IUPAC Name: 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorocyclohexa-1,3-dien-1-yl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid
• SMILES: O=C(O)c1ccc(C2CC2c2ccc(OCC3C(C4=C(Cl)C=CCC4Cl)=NOC3C3CC3)cc2Cl)cc1
• InChI: InChI=1S/C29H26Cl3NO4/c30-23-2-1-3-24(31)26(23)27-22(28(37-33-27)16-6-7-16)14-36-18-10-11-19(25(32)12-18)21-13-20(21)15-4-8-17(9-5-15)29(34)35/h1-2,4-5,8-12,16,20-22,24,28H,3,6-7,13-14H2,(H,34,35)
• InChIKey: XAGCLTJSKITVLX-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 68.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.89
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorocyclohexa-1,3-dien-1-yl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid (CID 88974180) is 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorocyclohexa-1,3-dien-1-yl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid.

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

The canonical SMILES for 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorocyclohexa-1,3-dien-1-yl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid is O=C(O)c1ccc(C2CC2c2ccc(OCC3C(C4=C(Cl)C=CCC4Cl)=NOC3C3CC3)cc2Cl)cc1.

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

The InChIKey is XAGCLTJSKITVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl3NO4/c30-23-2-1-3-24(31)26(23)27-22(28(37-33-27)16-6-7-16)14-36-18-10-11-19(25(32)12-18)21-13-20(21)15-4-8-17(9-5-15)29(34)35/h1-2,4-5,8-12,16,20-22,24,28H,3,6-7,13-14H2,(H,34,35).

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

4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorocyclohexa-1,3-dien-1-yl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid has a molecular weight of 558.89 g/mol, XLogP of 7.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorocyclohexa-1,3-dien-1-yl)-4,5-dihydro-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid is sourced from PubChem (CID 88974180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).