1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]ethanone

C22H18ClNO4 — CID 58554501

About 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]ethanone

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]ethanone (PubChem CID 58554501) has the molecular formula C22H18ClNO4 and a molecular weight of 395.84 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]ethanone
• PubChem CID: 58554501
• Molecular Formula: C22H18ClNO4
• Molecular Weight: 395.84 g/mol
• Exact Mass: 395.09
• IUPAC Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]ethanone
• SMILES: O=C(Cc1ncc(Cc2ccccc2Cl)o1)C1(c2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C22H18ClNO4/c23-17-4-2-1-3-14(17)9-16-12-24-21(28-16)11-20(25)22(7-8-22)15-5-6-18-19(10-15)27-13-26-18/h1-6,10,12H,7-9,11,13H2
• InChIKey: PWTQLMDZQDNCAG-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 61.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.84
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]ethanone?

The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]ethanone (CID 58554501) is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]ethanone.

What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]ethanone?

The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]ethanone is O=C(Cc1ncc(Cc2ccccc2Cl)o1)C1(c2ccc3c(c2)OCO3)CC1.

What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]ethanone?

The InChIKey is PWTQLMDZQDNCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNO4/c23-17-4-2-1-3-14(17)9-16-12-24-21(28-16)11-20(25)22(7-8-22)15-5-6-18-19(10-15)27-13-26-18/h1-6,10,12H,7-9,11,13H2.

What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]ethanone?

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]ethanone has a molecular weight of 395.84 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]ethanone is sourced from PubChem (CID 58554501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).