ethyl 1-[4-[4-[4-[(E)-2-benzylsulfonylethenyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate

C31H29NO5S — CID 89181765

About ethyl 1-[4-[4-[4-[(E)-2-benzylsulfonylethenyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate

ethyl 1-[4-[4-[4-[(E)-2-benzylsulfonylethenyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 89181765) has the molecular formula C31H29NO5S and a molecular weight of 527.64 g/mol. Its IUPAC name is ethyl 1-[4-[4-[4-[(E)-2-benzylsulfonylethenyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[4-[4-[4-[(E)-2-benzylsulfonylethenyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
• PubChem CID: 89181765
• Molecular Formula: C31H29NO5S
• Molecular Weight: 527.64 g/mol
• Exact Mass: 527.18
• IUPAC Name: ethyl 1-[4-[4-[4-[(E)-2-benzylsulfonylethenyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
• SMILES: CCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4/C=C/S(=O)(=O)Cc4ccccc4)cc3)cc2)CC1
• InChI: InChI=1S/C31H29NO5S/c1-3-36-30(33)31(18-19-31)27-15-13-25(14-16-27)24-9-11-26(12-10-24)29-28(22(2)32-37-29)17-20-38(34,35)21-23-7-5-4-6-8-23/h4-17,20H,3,18-19,21H2,1-2H3/b20-17+
• InChIKey: XLAVQODWEPSNON-LVZFUZTISA-N
• XLogP: 6.50
• TPSA: 86.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.64
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[4-[4-[(E)-2-benzylsulfonylethenyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

The IUPAC name of ethyl 1-[4-[4-[4-[(E)-2-benzylsulfonylethenyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 89181765) is ethyl 1-[4-[4-[4-[(E)-2-benzylsulfonylethenyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

What is the SMILES notation for ethyl 1-[4-[4-[4-[(E)-2-benzylsulfonylethenyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

The canonical SMILES for ethyl 1-[4-[4-[4-[(E)-2-benzylsulfonylethenyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4/C=C/S(=O)(=O)Cc4ccccc4)cc3)cc2)CC1.

What is the InChIKey of ethyl 1-[4-[4-[4-[(E)-2-benzylsulfonylethenyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

The InChIKey is XLAVQODWEPSNON-LVZFUZTISA-N. The full InChI is InChI=1S/C31H29NO5S/c1-3-36-30(33)31(18-19-31)27-15-13-25(14-16-27)24-9-11-26(12-10-24)29-28(22(2)32-37-29)17-20-38(34,35)21-23-7-5-4-6-8-23/h4-17,20H,3,18-19,21H2,1-2H3/b20-17+.

What are the key properties of ethyl 1-[4-[4-[4-[(E)-2-benzylsulfonylethenyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

ethyl 1-[4-[4-[4-[(E)-2-benzylsulfonylethenyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 527.64 g/mol, XLogP of 6.50, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[4-[4-[4-[(E)-2-benzylsulfonylethenyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 89181765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).