(E)-3-(4-chloro-2-fluorophenyl)-1-[4-[(2-methylpropan-2-yl)oxy]-2,2-di(propan-2-yl)pyrrolidin-1-yl]prop-2-en-1-one

C23H33ClFNO2 — CID 158732513

About (E)-3-(4-chloro-2-fluorophenyl)-1-[4-[(2-methylpropan-2-yl)oxy]-2,2-di(propan-2-yl)pyrrolidin-1-yl]prop-2-en-1-one

(E)-3-(4-chloro-2-fluorophenyl)-1-[4-[(2-methylpropan-2-yl)oxy]-2,2-di(propan-2-yl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 158732513) has the molecular formula C23H33ClFNO2 and a molecular weight of 409.97 g/mol. Its IUPAC name is (E)-3-(4-chloro-2-fluorophenyl)-1-[4-[(2-methylpropan-2-yl)oxy]-2,2-di(propan-2-yl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(4-chloro-2-fluorophenyl)-1-[4-[(2-methylpropan-2-yl)oxy]-2,2-di(propan-2-yl)pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 158732513
• Molecular Formula: C23H33ClFNO2
• Molecular Weight: 409.97 g/mol
• Exact Mass: 409.22
• IUPAC Name: (E)-3-(4-chloro-2-fluorophenyl)-1-[4-[(2-methylpropan-2-yl)oxy]-2,2-di(propan-2-yl)pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: CC(C)C1(C(C)C)CC(OC(C)(C)C)CN1C(=O)/C=C/c1ccc(Cl)cc1F
• InChI: InChI=1S/C23H33ClFNO2/c1-15(2)23(16(3)4)13-19(28-22(5,6)7)14-26(23)21(27)11-9-17-8-10-18(24)12-20(17)25/h8-12,15-16,19H,13-14H2,1-7H3/b11-9+
• InChIKey: DXYAWHMHMVBBMP-PKNBQFBNSA-N
• XLogP: 5.96
• TPSA: 29.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.97
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chloro-2-fluorophenyl)-1-[4-[(2-methylpropan-2-yl)oxy]-2,2-di(propan-2-yl)pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-(4-chloro-2-fluorophenyl)-1-[4-[(2-methylpropan-2-yl)oxy]-2,2-di(propan-2-yl)pyrrolidin-1-yl]prop-2-en-1-one (CID 158732513) is (E)-3-(4-chloro-2-fluorophenyl)-1-[4-[(2-methylpropan-2-yl)oxy]-2,2-di(propan-2-yl)pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-(4-chloro-2-fluorophenyl)-1-[4-[(2-methylpropan-2-yl)oxy]-2,2-di(propan-2-yl)pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for (E)-3-(4-chloro-2-fluorophenyl)-1-[4-[(2-methylpropan-2-yl)oxy]-2,2-di(propan-2-yl)pyrrolidin-1-yl]prop-2-en-1-one is CC(C)C1(C(C)C)CC(OC(C)(C)C)CN1C(=O)/C=C/c1ccc(Cl)cc1F.

What is the InChIKey of (E)-3-(4-chloro-2-fluorophenyl)-1-[4-[(2-methylpropan-2-yl)oxy]-2,2-di(propan-2-yl)pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is DXYAWHMHMVBBMP-PKNBQFBNSA-N. The full InChI is InChI=1S/C23H33ClFNO2/c1-15(2)23(16(3)4)13-19(28-22(5,6)7)14-26(23)21(27)11-9-17-8-10-18(24)12-20(17)25/h8-12,15-16,19H,13-14H2,1-7H3/b11-9+.

What are the key properties of (E)-3-(4-chloro-2-fluorophenyl)-1-[4-[(2-methylpropan-2-yl)oxy]-2,2-di(propan-2-yl)pyrrolidin-1-yl]prop-2-en-1-one?

(E)-3-(4-chloro-2-fluorophenyl)-1-[4-[(2-methylpropan-2-yl)oxy]-2,2-di(propan-2-yl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 409.97 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(4-chloro-2-fluorophenyl)-1-[4-[(2-methylpropan-2-yl)oxy]-2,2-di(propan-2-yl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 158732513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).