1-[4-[8-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-4H-1,3-benzodioxin-5-yl]phenyl]cyclopropane-1-carboxylic acid

C30H25ClN2O7 — CID 71265194

About 1-[4-[8-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-4H-1,3-benzodioxin-5-yl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[8-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-4H-1,3-benzodioxin-5-yl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 71265194) has the molecular formula C30H25ClN2O7 and a molecular weight of 560.99 g/mol. Its IUPAC name is 1-[4-[8-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-4H-1,3-benzodioxin-5-yl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[8-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-4H-1,3-benzodioxin-5-yl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 71265194
• Molecular Formula: C30H25ClN2O7
• Molecular Weight: 560.99 g/mol
• Exact Mass: 560.14
• IUPAC Name: 1-[4-[8-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-4H-1,3-benzodioxin-5-yl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: CC(OC(=O)Nc1cnoc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)c2c1OCOC2)c1ccccc1Cl
• InChI: InChI=1S/C30H25ClN2O7/c1-17(20-4-2-3-5-24(20)31)39-29(36)33-25-14-32-40-27(25)22-11-10-21(23-15-37-16-38-26(22)23)18-6-8-19(9-7-18)30(12-13-30)28(34)35/h2-11,14,17H,12-13,15-16H2,1H3,(H,33,36)(H,34,35)
• InChIKey: GKNRPSDCEDOWNM-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 120.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.99
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[8-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-4H-1,3-benzodioxin-5-yl]phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[4-[8-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-4H-1,3-benzodioxin-5-yl]phenyl]cyclopropane-1-carboxylic acid (CID 71265194) is 1-[4-[8-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-4H-1,3-benzodioxin-5-yl]phenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[4-[8-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-4H-1,3-benzodioxin-5-yl]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[4-[8-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-4H-1,3-benzodioxin-5-yl]phenyl]cyclopropane-1-carboxylic acid is CC(OC(=O)Nc1cnoc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)c2c1OCOC2)c1ccccc1Cl.

What is the InChIKey of 1-[4-[8-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-4H-1,3-benzodioxin-5-yl]phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is GKNRPSDCEDOWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClN2O7/c1-17(20-4-2-3-5-24(20)31)39-29(36)33-25-14-32-40-27(25)22-11-10-21(23-15-37-16-38-26(22)23)18-6-8-19(9-7-18)30(12-13-30)28(34)35/h2-11,14,17H,12-13,15-16H2,1H3,(H,33,36)(H,34,35).

What are the key properties of 1-[4-[8-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-4H-1,3-benzodioxin-5-yl]phenyl]cyclopropane-1-carboxylic acid?

1-[4-[8-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-4H-1,3-benzodioxin-5-yl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 560.99 g/mol, XLogP of 6.95, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[8-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-4H-1,3-benzodioxin-5-yl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71265194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).