1-[4-[4-[4-[1-(2-bromophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C29H25BrN2O5 — CID 118051716

About 1-[4-[4-[4-[1-(2-bromophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[4-[1-(2-bromophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 118051716) has the molecular formula C29H25BrN2O5 and a molecular weight of 561.43 g/mol. Its IUPAC name is 1-[4-[4-[4-[1-(2-bromophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[4-[1-(2-bromophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 118051716
• Molecular Formula: C29H25BrN2O5
• Molecular Weight: 561.43 g/mol
• Exact Mass: 560.09
• IUPAC Name: 1-[4-[4-[4-[1-(2-bromophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)OC(C)c1ccccc1Br
• InChI: InChI=1S/C29H25BrN2O5/c1-17-25(31-28(35)36-18(2)23-5-3-4-6-24(23)30)26(37-32-17)21-9-7-19(8-10-21)20-11-13-22(14-12-20)29(15-16-29)27(33)34/h3-14,18H,15-16H2,1-2H3,(H,31,35)(H,33,34)
• InChIKey: XMZIRNPHKMNXJB-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.43
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[4-[4-[4-[1-(2-bromophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 118051716) is 1-[4-[4-[4-[1-(2-bromophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

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

The canonical SMILES for 1-[4-[4-[4-[1-(2-bromophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)OC(C)c1ccccc1Br.

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

The InChIKey is XMZIRNPHKMNXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25BrN2O5/c1-17-25(31-28(35)36-18(2)23-5-3-4-6-24(23)30)26(37-32-17)21-9-7-19(8-10-21)20-11-13-22(14-12-20)29(15-16-29)27(33)34/h3-14,18H,15-16H2,1-2H3,(H,31,35)(H,33,34).

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

1-[4-[4-[4-[1-(2-bromophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 561.43 g/mol, XLogP of 7.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-[1-(2-bromophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 118051716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).