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

C29H23Cl2NO4 — CID 175512595

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

1-[4-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 175512595) has the molecular formula C29H23Cl2NO4 and a molecular weight of 520.41 g/mol. Its IUPAC name is 1-[4-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 175512595
• Molecular Formula: C29H23Cl2NO4
• Molecular Weight: 520.41 g/mol
• Exact Mass: 519.10
• IUPAC Name: 1-[4-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: O=C(O)C1(c2ccc(-c3ccccc3OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)CC1
• InChI: InChI=1S/C29H23Cl2NO4/c30-22-5-3-6-23(31)25(22)26-21(27(36-32-26)18-8-9-18)16-35-24-7-2-1-4-20(24)17-10-12-19(13-11-17)29(14-15-29)28(33)34/h1-7,10-13,18H,8-9,14-16H2,(H,33,34)
• InChIKey: BNDWMMGWDAWQOM-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 72.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.41
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[4-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 175512595) is 1-[4-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]phenyl]cyclopropane-1-carboxylic acid.

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

The canonical SMILES for 1-[4-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]phenyl]cyclopropane-1-carboxylic acid is O=C(O)C1(c2ccc(-c3ccccc3OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)CC1.

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

The InChIKey is BNDWMMGWDAWQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl2NO4/c30-22-5-3-6-23(31)25(22)26-21(27(36-32-26)18-8-9-18)16-35-24-7-2-1-4-20(24)17-10-12-19(13-11-17)29(14-15-29)28(33)34/h1-7,10-13,18H,8-9,14-16H2,(H,33,34).

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

1-[4-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 520.41 g/mol, XLogP of 7.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 175512595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).