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

C32H29F2NO4 — CID 66577260

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

ethyl 1-[4-[4-[4-[(Z)-2,2-difluoro-4-hydroxy-4-phenylbut-3-enyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 66577260) has the molecular formula C32H29F2NO4 and a molecular weight of 529.58 g/mol. Its IUPAC name is ethyl 1-[4-[4-[4-[(Z)-2,2-difluoro-4-hydroxy-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)-2,2-difluoro-4-hydroxy-4-phenylbut-3-enyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
• PubChem CID: 66577260
• Molecular Formula: C32H29F2NO4
• Molecular Weight: 529.58 g/mol
• Exact Mass: 529.21
• IUPAC Name: ethyl 1-[4-[4-[4-[(Z)-2,2-difluoro-4-hydroxy-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(F)(F)/C=C(\O)c4ccccc4)cc3)cc2)CC1
• InChI: InChI=1S/C32H29F2NO4/c1-3-38-30(37)31(17-18-31)26-15-13-23(14-16-26)22-9-11-25(12-10-22)29-27(21(2)35-39-29)19-32(33,34)20-28(36)24-7-5-4-6-8-24/h4-16,20,36H,3,17-19H2,1-2H3/b28-20-
• InChIKey: NCBSRWUJEVSHKO-RRAHZORUSA-N
• XLogP: 7.69
• 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	529.58
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)-2,2-difluoro-4-hydroxy-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)-2,2-difluoro-4-hydroxy-4-phenylbut-3-enyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 66577260) is ethyl 1-[4-[4-[4-[(Z)-2,2-difluoro-4-hydroxy-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)-2,2-difluoro-4-hydroxy-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)-2,2-difluoro-4-hydroxy-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(F)(F)/C=C(\O)c4ccccc4)cc3)cc2)CC1.

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

The InChIKey is NCBSRWUJEVSHKO-RRAHZORUSA-N. The full InChI is InChI=1S/C32H29F2NO4/c1-3-38-30(37)31(17-18-31)26-15-13-23(14-16-26)22-9-11-25(12-10-22)29-27(21(2)35-39-29)19-32(33,34)20-28(36)24-7-5-4-6-8-24/h4-16,20,36H,3,17-19H2,1-2H3/b28-20-.

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

ethyl 1-[4-[4-[4-[(Z)-2,2-difluoro-4-hydroxy-4-phenylbut-3-enyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 529.58 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)-2,2-difluoro-4-hydroxy-4-phenylbut-3-enyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 66577260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).