1-[4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]cyclopropane-1-carboxylic acid

C31H28N2O7 — CID 71265198

About 1-[4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 71265198) has the molecular formula C31H28N2O7 and a molecular weight of 540.57 g/mol. Its IUPAC name is 1-[4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 71265198
• Molecular Formula: C31H28N2O7
• Molecular Weight: 540.57 g/mol
• Exact Mass: 540.19
• IUPAC Name: 1-[4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)c3c2OCCO3)c1NC(=O)OC(C)c1ccccc1
• InChI: InChI=1S/C31H28N2O7/c1-18-25(32-30(36)39-19(2)20-6-4-3-5-7-20)26(40-33-18)24-13-12-23(27-28(24)38-17-16-37-27)21-8-10-22(11-9-21)31(14-15-31)29(34)35/h3-13,19H,14-17H2,1-2H3,(H,32,36)(H,34,35)
• InChIKey: YMCYDTWFGXECLJ-UHFFFAOYSA-N
• XLogP: 6.51
• 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	540.57
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]cyclopropane-1-carboxylic acid (CID 71265198) is 1-[4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]cyclopropane-1-carboxylic acid.

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

The canonical SMILES for 1-[4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]cyclopropane-1-carboxylic acid is Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)c3c2OCCO3)c1NC(=O)OC(C)c1ccccc1.

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

The InChIKey is YMCYDTWFGXECLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O7/c1-18-25(32-30(36)39-19(2)20-6-4-3-5-7-20)26(40-33-18)24-13-12-23(27-28(24)38-17-16-37-27)21-8-10-22(11-9-21)31(14-15-31)29(34)35/h3-13,19H,14-17H2,1-2H3,(H,32,36)(H,34,35).

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

1-[4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 540.57 g/mol, XLogP of 6.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2,3-dihydro-1,4-benzodioxin-8-yl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71265198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).