ethyl 1-[4-[4-[4-[(E)-1-hydroxy-2,2-dimethyl-4-phenylbut-3-enyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate

C34H35NO4 — CID 66577392

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

ethyl 1-[4-[4-[4-[(E)-1-hydroxy-2,2-dimethyl-4-phenylbut-3-enyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 66577392) has the molecular formula C34H35NO4 and a molecular weight of 521.66 g/mol. Its IUPAC name is ethyl 1-[4-[4-[4-[(E)-1-hydroxy-2,2-dimethyl-4-phenylbut-3-enyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[4-[4-[4-[(E)-1-hydroxy-2,2-dimethyl-4-phenylbut-3-enyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
• PubChem CID: 66577392
• Molecular Formula: C34H35NO4
• Molecular Weight: 521.66 g/mol
• Exact Mass: 521.26
• IUPAC Name: ethyl 1-[4-[4-[4-[(E)-1-hydroxy-2,2-dimethyl-4-phenylbut-3-enyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
• SMILES: CCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4C(O)C(C)(C)/C=C/c4ccccc4)cc3)cc2)CC1
• InChI: InChI=1S/C34H35NO4/c1-5-38-32(37)34(21-22-34)28-17-15-26(16-18-28)25-11-13-27(14-12-25)30-29(23(2)35-39-30)31(36)33(3,4)20-19-24-9-7-6-8-10-24/h6-20,31,36H,5,21-22H2,1-4H3/b20-19+
• InChIKey: KDCDCTIRNIYRPT-FMQUCBEESA-N
• XLogP: 7.68
• TPSA: 72.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.66
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl 1-[4-[4-[4-[(E)-1-hydroxy-2,2-dimethyl-4-phenylbut-3-enyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 66577392) is ethyl 1-[4-[4-[4-[(E)-1-hydroxy-2,2-dimethyl-4-phenylbut-3-enyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

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

The canonical SMILES for ethyl 1-[4-[4-[4-[(E)-1-hydroxy-2,2-dimethyl-4-phenylbut-3-enyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4C(O)C(C)(C)/C=C/c4ccccc4)cc3)cc2)CC1.

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

The InChIKey is KDCDCTIRNIYRPT-FMQUCBEESA-N. The full InChI is InChI=1S/C34H35NO4/c1-5-38-32(37)34(21-22-34)28-17-15-26(16-18-28)25-11-13-27(14-12-25)30-29(23(2)35-39-30)31(36)33(3,4)20-19-24-9-7-6-8-10-24/h6-20,31,36H,5,21-22H2,1-4H3/b20-19+.

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

ethyl 1-[4-[4-[4-[(E)-1-hydroxy-2,2-dimethyl-4-phenylbut-3-enyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 521.66 g/mol, XLogP of 7.68, 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-[(E)-1-hydroxy-2,2-dimethyl-4-phenylbut-3-enyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 66577392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).