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

C30H26N2O5 — CID 164987118

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

1-[4-[4-[3-methyl-4-[1-(3-methylphenyl)ethenoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 164987118) has the molecular formula C30H26N2O5 and a molecular weight of 494.55 g/mol. Its IUPAC name is 1-[4-[4-[3-methyl-4-[1-(3-methylphenyl)ethenoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[3-methyl-4-[1-(3-methylphenyl)ethenoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 164987118
• Molecular Formula: C30H26N2O5
• Molecular Weight: 494.55 g/mol
• Exact Mass: 494.18
• IUPAC Name: 1-[4-[4-[3-methyl-4-[1-(3-methylphenyl)ethenoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: C=C(OC(=O)Nc1c(C)noc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1)c1cccc(C)c1
• InChI: InChI=1S/C30H26N2O5/c1-18-5-4-6-24(17-18)20(3)36-29(35)31-26-19(2)32-37-27(26)23-9-7-21(8-10-23)22-11-13-25(14-12-22)30(15-16-30)28(33)34/h4-14,17H,3,15-16H2,1-2H3,(H,31,35)(H,33,34)
• InChIKey: GHZDXMWELGEALP-UHFFFAOYSA-N
• XLogP: 6.96
• 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	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[4-[4-[3-methyl-4-[1-(3-methylphenyl)ethenoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 164987118) is 1-[4-[4-[3-methyl-4-[1-(3-methylphenyl)ethenoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

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

The canonical SMILES for 1-[4-[4-[3-methyl-4-[1-(3-methylphenyl)ethenoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is C=C(OC(=O)Nc1c(C)noc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1)c1cccc(C)c1.

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

The InChIKey is GHZDXMWELGEALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O5/c1-18-5-4-6-24(17-18)20(3)36-29(35)31-26-19(2)32-37-27(26)23-9-7-21(8-10-23)22-11-13-25(14-12-22)30(15-16-30)28(33)34/h4-14,17H,3,15-16H2,1-2H3,(H,31,35)(H,33,34).

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

1-[4-[4-[3-methyl-4-[1-(3-methylphenyl)ethenoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 494.55 g/mol, XLogP of 6.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[3-methyl-4-[1-(3-methylphenyl)ethenoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 164987118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).