1-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-2,3-dihydroxyphenyl]cyclohexa-1,3-dien-1-yl]cyclopropane-1-carboxylic acid

C28H25ClN2O7 — CID 137172788

About 1-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-2,3-dihydroxyphenyl]cyclohexa-1,3-dien-1-yl]cyclopropane-1-carboxylic acid

1-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-2,3-dihydroxyphenyl]cyclohexa-1,3-dien-1-yl]cyclopropane-1-carboxylic acid (PubChem CID 137172788) has the molecular formula C28H25ClN2O7 and a molecular weight of 536.97 g/mol. Its IUPAC name is 1-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-2,3-dihydroxyphenyl]cyclohexa-1,3-dien-1-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-2,3-dihydroxyphenyl]cyclohexa-1,3-dien-1-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 137172788
• Molecular Formula: C28H25ClN2O7
• Molecular Weight: 536.97 g/mol
• Exact Mass: 536.14
• IUPAC Name: 1-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-2,3-dihydroxyphenyl]cyclohexa-1,3-dien-1-yl]cyclopropane-1-carboxylic acid
• SMILES: CC(OC(=O)Nc1cnoc1-c1ccc(C2=CC=C(C3(C(=O)O)CC3)CC2)c(O)c1O)c1ccccc1Cl
• InChI: InChI=1S/C28H25ClN2O7/c1-15(18-4-2-3-5-21(18)29)37-27(36)31-22-14-30-38-25(22)20-11-10-19(23(32)24(20)33)16-6-8-17(9-7-16)28(12-13-28)26(34)35/h2-6,8,10-11,14-15,32-33H,7,9,12-13H2,1H3,(H,31,36)(H,34,35)
• InChIKey: GPUZZBWDNHHAOO-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 142.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.97
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-2,3-dihydroxyphenyl]cyclohexa-1,3-dien-1-yl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-2,3-dihydroxyphenyl]cyclohexa-1,3-dien-1-yl]cyclopropane-1-carboxylic acid (CID 137172788) is 1-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-2,3-dihydroxyphenyl]cyclohexa-1,3-dien-1-yl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-2,3-dihydroxyphenyl]cyclohexa-1,3-dien-1-yl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-2,3-dihydroxyphenyl]cyclohexa-1,3-dien-1-yl]cyclopropane-1-carboxylic acid is CC(OC(=O)Nc1cnoc1-c1ccc(C2=CC=C(C3(C(=O)O)CC3)CC2)c(O)c1O)c1ccccc1Cl.

What is the InChIKey of 1-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-2,3-dihydroxyphenyl]cyclohexa-1,3-dien-1-yl]cyclopropane-1-carboxylic acid?

The InChIKey is GPUZZBWDNHHAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN2O7/c1-15(18-4-2-3-5-21(18)29)37-27(36)31-22-14-30-38-25(22)20-11-10-19(23(32)24(20)33)16-6-8-17(9-7-16)28(12-13-28)26(34)35/h2-6,8,10-11,14-15,32-33H,7,9,12-13H2,1H3,(H,31,36)(H,34,35).

What are the key properties of 1-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-2,3-dihydroxyphenyl]cyclohexa-1,3-dien-1-yl]cyclopropane-1-carboxylic acid?

1-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-2,3-dihydroxyphenyl]cyclohexa-1,3-dien-1-yl]cyclopropane-1-carboxylic acid has a molecular weight of 536.97 g/mol, XLogP of 6.68, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-2,3-dihydroxyphenyl]cyclohexa-1,3-dien-1-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 137172788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).