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

C29H24Cl2N2O4 — CID 130366929

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

3-[1-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl]benzoic acid (PubChem CID 130366929) has the molecular formula C29H24Cl2N2O4 and a molecular weight of 535.43 g/mol. Its IUPAC name is 3-[1-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[1-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl]benzoic acid
• PubChem CID: 130366929
• Molecular Formula: C29H24Cl2N2O4
• Molecular Weight: 535.43 g/mol
• Exact Mass: 534.11
• IUPAC Name: 3-[1-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl]benzoic acid
• SMILES: O=C(O)c1cccc(C2CN(c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3)C2)c1
• InChI: InChI=1S/C29H24Cl2N2O4/c30-24-5-2-6-25(31)26(24)27-23(28(37-32-27)17-7-8-17)16-36-22-11-9-21(10-12-22)33-14-20(15-33)18-3-1-4-19(13-18)29(34)35/h1-6,9-13,17,20H,7-8,14-16H2,(H,34,35)
• InChIKey: QRVDMMHKBUGGTF-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 75.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.43
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[1-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl]benzoic acid (CID 130366929) is 3-[1-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl]benzoic acid.

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

The canonical SMILES for 3-[1-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl]benzoic acid is O=C(O)c1cccc(C2CN(c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3)C2)c1.

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

The InChIKey is QRVDMMHKBUGGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl2N2O4/c30-24-5-2-6-25(31)26(24)27-23(28(37-32-27)17-7-8-17)16-36-22-11-9-21(10-12-22)33-14-20(15-33)18-3-1-4-19(13-18)29(34)35/h1-6,9-13,17,20H,7-8,14-16H2,(H,34,35).

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

3-[1-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl]benzoic acid has a molecular weight of 535.43 g/mol, XLogP of 7.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl]benzoic acid is sourced from PubChem (CID 130366929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).