1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-methoxyiminopropyl]-4-(4-phenylmethoxycyclohepta-1,3,5-trien-1-yl)azetidin-2-one

C33H30F2N2O3 — CID 90905504

About 1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-methoxyiminopropyl]-4-(4-phenylmethoxycyclohepta-1,3,5-trien-1-yl)azetidin-2-one

1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-methoxyiminopropyl]-4-(4-phenylmethoxycyclohepta-1,3,5-trien-1-yl)azetidin-2-one (PubChem CID 90905504) has the molecular formula C33H30F2N2O3 and a molecular weight of 540.61 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-methoxyiminopropyl]-4-(4-phenylmethoxycyclohepta-1,3,5-trien-1-yl)azetidin-2-one.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-methoxyiminopropyl]-4-(4-phenylmethoxycyclohepta-1,3,5-trien-1-yl)azetidin-2-one
• PubChem CID: 90905504
• Molecular Formula: C33H30F2N2O3
• Molecular Weight: 540.61 g/mol
• Exact Mass: 540.22
• IUPAC Name: 1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-methoxyiminopropyl]-4-(4-phenylmethoxycyclohepta-1,3,5-trien-1-yl)azetidin-2-one
• SMILES: CON=C(CCC1C(=O)N(c2ccc(F)cc2)C1C1=CC=C(OCc2ccccc2)C=CC1)c1ccc(F)cc1
• InChI: InChI=1S/C33H30F2N2O3/c1-39-36-31(24-10-13-26(34)14-11-24)21-20-30-32(37(33(30)38)28-17-15-27(35)16-18-28)25-8-5-9-29(19-12-25)40-22-23-6-3-2-4-7-23/h2-7,9-19,30,32H,8,20-22H2,1H3
• InChIKey: PTDHCVBHUMDQOY-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 51.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.61
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-methoxyiminopropyl]-4-(4-phenylmethoxycyclohepta-1,3,5-trien-1-yl)azetidin-2-one?

The IUPAC name of 1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-methoxyiminopropyl]-4-(4-phenylmethoxycyclohepta-1,3,5-trien-1-yl)azetidin-2-one (CID 90905504) is 1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-methoxyiminopropyl]-4-(4-phenylmethoxycyclohepta-1,3,5-trien-1-yl)azetidin-2-one.

What is the SMILES notation for 1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-methoxyiminopropyl]-4-(4-phenylmethoxycyclohepta-1,3,5-trien-1-yl)azetidin-2-one?

The canonical SMILES for 1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-methoxyiminopropyl]-4-(4-phenylmethoxycyclohepta-1,3,5-trien-1-yl)azetidin-2-one is CON=C(CCC1C(=O)N(c2ccc(F)cc2)C1C1=CC=C(OCc2ccccc2)C=CC1)c1ccc(F)cc1.

What is the InChIKey of 1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-methoxyiminopropyl]-4-(4-phenylmethoxycyclohepta-1,3,5-trien-1-yl)azetidin-2-one?

The InChIKey is PTDHCVBHUMDQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F2N2O3/c1-39-36-31(24-10-13-26(34)14-11-24)21-20-30-32(37(33(30)38)28-17-15-27(35)16-18-28)25-8-5-9-29(19-12-25)40-22-23-6-3-2-4-7-23/h2-7,9-19,30,32H,8,20-22H2,1H3.

What are the key properties of 1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-methoxyiminopropyl]-4-(4-phenylmethoxycyclohepta-1,3,5-trien-1-yl)azetidin-2-one?

1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-methoxyiminopropyl]-4-(4-phenylmethoxycyclohepta-1,3,5-trien-1-yl)azetidin-2-one has a molecular weight of 540.61 g/mol, XLogP of 7.11, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-methoxyiminopropyl]-4-(4-phenylmethoxycyclohepta-1,3,5-trien-1-yl)azetidin-2-one is sourced from PubChem (CID 90905504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).