methyl 3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]oxetane-3-carboxylate

C30H27ClN2O6 — CID 78057728

About methyl 3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]oxetane-3-carboxylate

methyl 3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]oxetane-3-carboxylate (PubChem CID 78057728) has the molecular formula C30H27ClN2O6 and a molecular weight of 547.01 g/mol. Its IUPAC name is methyl 3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]oxetane-3-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]oxetane-3-carboxylate
• PubChem CID: 78057728
• Molecular Formula: C30H27ClN2O6
• Molecular Weight: 547.01 g/mol
• Exact Mass: 546.16
• IUPAC Name: methyl 3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]oxetane-3-carboxylate
• SMILES: COC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4NC(=O)OC(C)c4ccccc4Cl)cc3)cc2)COC1
• InChI: InChI=1S/C30H27ClN2O6/c1-18-26(32-29(35)38-19(2)24-6-4-5-7-25(24)31)27(39-33-18)22-10-8-20(9-11-22)21-12-14-23(15-13-21)30(16-37-17-30)28(34)36-3/h4-15,19H,16-17H2,1-3H3,(H,32,35)
• InChIKey: MOQQJUKBWQGINF-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 99.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.01
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]oxetane-3-carboxylate?

The IUPAC name of methyl 3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]oxetane-3-carboxylate (CID 78057728) is methyl 3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]oxetane-3-carboxylate.

What is the SMILES notation for methyl 3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]oxetane-3-carboxylate?

The canonical SMILES for methyl 3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]oxetane-3-carboxylate is COC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4NC(=O)OC(C)c4ccccc4Cl)cc3)cc2)COC1.

What is the InChIKey of methyl 3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]oxetane-3-carboxylate?

The InChIKey is MOQQJUKBWQGINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN2O6/c1-18-26(32-29(35)38-19(2)24-6-4-5-7-25(24)31)27(39-33-18)22-10-8-20(9-11-22)21-12-14-23(15-13-21)30(16-37-17-30)28(34)36-3/h4-15,19H,16-17H2,1-3H3,(H,32,35).

What are the key properties of methyl 3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]oxetane-3-carboxylate?

methyl 3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]oxetane-3-carboxylate has a molecular weight of 547.01 g/mol, XLogP of 6.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]oxetane-3-carboxylate is sourced from PubChem (CID 78057728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).