1-[4-[5-[4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]cyclopropane-1-carboxylic acid

C30H26N2O5 — CID 71266504

About 1-[4-[5-[4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[5-[4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 71266504) has the molecular formula C30H26N2O5 and a molecular weight of 494.55 g/mol. Its IUPAC name is 1-[4-[5-[4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[5-[4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 71266504
• Molecular Formula: C30H26N2O5
• Molecular Weight: 494.55 g/mol
• Exact Mass: 494.18
• IUPAC Name: 1-[4-[5-[4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: CC(OC(=O)Nc1cnoc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)c2c1CC2)c1ccccc1
• InChI: InChI=1S/C30H26N2O5/c1-18(19-5-3-2-4-6-19)36-29(35)32-26-17-31-37-27(26)25-14-11-22(23-12-13-24(23)25)20-7-9-21(10-8-20)30(15-16-30)28(33)34/h2-11,14,17-18H,12-13,15-16H2,1H3,(H,32,35)(H,33,34)
• InChIKey: HAFFFZMPXWRYAV-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.55
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[4-[5-[4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]cyclopropane-1-carboxylic acid (CID 71266504) is 1-[4-[5-[4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[4-[5-[4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[4-[5-[4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]cyclopropane-1-carboxylic acid is CC(OC(=O)Nc1cnoc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)c2c1CC2)c1ccccc1.

What is the InChIKey of 1-[4-[5-[4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is HAFFFZMPXWRYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O5/c1-18(19-5-3-2-4-6-19)36-29(35)32-26-17-31-37-27(26)25-14-11-22(23-12-13-24(23)25)20-7-9-21(10-8-20)30(15-16-30)28(33)34/h2-11,14,17-18H,12-13,15-16H2,1H3,(H,32,35)(H,33,34).

What are the key properties of 1-[4-[5-[4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]cyclopropane-1-carboxylic acid?

1-[4-[5-[4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 494.55 g/mol, XLogP of 6.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-[4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71266504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).