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

C36H33NO4 — CID 66577743

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

ethyl 1-[4-[4-[4-[(3-benzylphenyl)-hydroxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 66577743) has the molecular formula C36H33NO4 and a molecular weight of 543.66 g/mol. Its IUPAC name is ethyl 1-[4-[4-[4-[(3-benzylphenyl)-hydroxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[4-[4-[4-[(3-benzylphenyl)-hydroxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
• PubChem CID: 66577743
• Molecular Formula: C36H33NO4
• Molecular Weight: 543.66 g/mol
• Exact Mass: 543.24
• IUPAC Name: ethyl 1-[4-[4-[4-[(3-benzylphenyl)-hydroxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
• SMILES: CCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4C(O)c4cccc(Cc5ccccc5)c4)cc3)cc2)CC1
• InChI: InChI=1S/C36H33NO4/c1-3-40-35(39)36(20-21-36)31-18-16-28(17-19-31)27-12-14-29(15-13-27)34-32(24(2)37-41-34)33(38)30-11-7-10-26(23-30)22-25-8-5-4-6-9-25/h4-19,23,33,38H,3,20-22H2,1-2H3
• InChIKey: XQBJNACKTFCSEP-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 72.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.66
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl 1-[4-[4-[4-[(3-benzylphenyl)-hydroxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 66577743) is ethyl 1-[4-[4-[4-[(3-benzylphenyl)-hydroxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

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

The canonical SMILES for ethyl 1-[4-[4-[4-[(3-benzylphenyl)-hydroxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4C(O)c4cccc(Cc5ccccc5)c4)cc3)cc2)CC1.

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

The InChIKey is XQBJNACKTFCSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33NO4/c1-3-40-35(39)36(20-21-36)31-18-16-28(17-19-31)27-12-14-29(15-13-27)34-32(24(2)37-41-34)33(38)30-11-7-10-26(23-30)22-25-8-5-4-6-9-25/h4-19,23,33,38H,3,20-22H2,1-2H3.

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

ethyl 1-[4-[4-[4-[(3-benzylphenyl)-hydroxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 543.66 g/mol, XLogP of 7.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[4-[4-[4-[(3-benzylphenyl)-hydroxymethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 66577743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).