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

C33H33NO4 — CID 66577272

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

ethyl 1-[4-[4-[4-[(Z)-4-hydroxy-2-methyl-4-phenylbut-3-enyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 66577272) has the molecular formula C33H33NO4 and a molecular weight of 507.63 g/mol. Its IUPAC name is ethyl 1-[4-[4-[4-[(Z)-4-hydroxy-2-methyl-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-[(Z)-4-hydroxy-2-methyl-4-phenylbut-3-enyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
• PubChem CID: 66577272
• Molecular Formula: C33H33NO4
• Molecular Weight: 507.63 g/mol
• Exact Mass: 507.24
• IUPAC Name: ethyl 1-[4-[4-[4-[(Z)-4-hydroxy-2-methyl-4-phenylbut-3-enyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
• SMILES: CCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4CC(C)/C=C(\O)c4ccccc4)cc3)cc2)CC1
• InChI: InChI=1S/C33H33NO4/c1-4-37-32(36)33(18-19-33)28-16-14-25(15-17-28)24-10-12-27(13-11-24)31-29(23(3)34-38-31)20-22(2)21-30(35)26-8-6-5-7-9-26/h5-17,21-22,35H,4,18-20H2,1-3H3/b30-21-
• InChIKey: WBFLYGKXUUURKH-OFWBYEQRSA-N
• XLogP: 7.69
• TPSA: 72.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.63
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
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 ethyl 1-[4-[4-[4-[(Z)-4-hydroxy-2-methyl-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-[(Z)-4-hydroxy-2-methyl-4-phenylbut-3-enyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 66577272) is ethyl 1-[4-[4-[4-[(Z)-4-hydroxy-2-methyl-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-[(Z)-4-hydroxy-2-methyl-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-[(Z)-4-hydroxy-2-methyl-4-phenylbut-3-enyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2ccc(-c3ccc(-c4onc(C)c4CC(C)/C=C(\O)c4ccccc4)cc3)cc2)CC1.

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

The InChIKey is WBFLYGKXUUURKH-OFWBYEQRSA-N. The full InChI is InChI=1S/C33H33NO4/c1-4-37-32(36)33(18-19-33)28-16-14-25(15-17-28)24-10-12-27(13-11-24)31-29(23(3)34-38-31)20-22(2)21-30(35)26-8-6-5-7-9-26/h5-17,21-22,35H,4,18-20H2,1-3H3/b30-21-.

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

ethyl 1-[4-[4-[4-[(Z)-4-hydroxy-2-methyl-4-phenylbut-3-enyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 507.63 g/mol, XLogP of 7.69, 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-[(Z)-4-hydroxy-2-methyl-4-phenylbut-3-enyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 66577272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).