4-[3-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]morpholine

C31H26F3NO3 — CID 19959529

About 4-[3-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]morpholine

4-[3-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]morpholine (PubChem CID 19959529) has the molecular formula C31H26F3NO3 and a molecular weight of 517.55 g/mol. Its IUPAC name is 4-[3-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]morpholine.

Molecular Properties

• Compound Name: 4-[3-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]morpholine
• PubChem CID: 19959529
• Molecular Formula: C31H26F3NO3
• Molecular Weight: 517.55 g/mol
• Exact Mass: 517.19
• IUPAC Name: 4-[3-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]morpholine
• SMILES: COc1ccc(C2(c3ccc(C(F)(F)F)cc3)C=Cc3c(cc(N4CCOCC4)c4ccccc34)O2)cc1
• InChI: InChI=1S/C31H26F3NO3/c1-36-24-12-10-22(11-13-24)30(21-6-8-23(9-7-21)31(32,33)34)15-14-27-25-4-2-3-5-26(25)28(20-29(27)38-30)35-16-18-37-19-17-35/h2-15,20H,16-19H2,1H3
• InChIKey: WINXDEAUMJFPFW-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 30.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.55
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]morpholine?

The IUPAC name of 4-[3-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]morpholine (CID 19959529) is 4-[3-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]morpholine.

What is the SMILES notation for 4-[3-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]morpholine?

The canonical SMILES for 4-[3-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]morpholine is COc1ccc(C2(c3ccc(C(F)(F)F)cc3)C=Cc3c(cc(N4CCOCC4)c4ccccc34)O2)cc1.

What is the InChIKey of 4-[3-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]morpholine?

The InChIKey is WINXDEAUMJFPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F3NO3/c1-36-24-12-10-22(11-13-24)30(21-6-8-23(9-7-21)31(32,33)34)15-14-27-25-4-2-3-5-26(25)28(20-29(27)38-30)35-16-18-37-19-17-35/h2-15,20H,16-19H2,1H3.

What are the key properties of 4-[3-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]morpholine?

4-[3-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]morpholine has a molecular weight of 517.55 g/mol, XLogP of 7.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]benzo[f]chromen-6-yl]morpholine is sourced from PubChem (CID 19959529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).