[8-[[bis(2-methylpropyl)amino]methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate

C39H44F3NO7 — CID 71967273

About [8-[[bis(2-methylpropyl)amino]methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate

[8-[[bis(2-methylpropyl)amino]methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 71967273) has the molecular formula C39H44F3NO7 and a molecular weight of 695.78 g/mol. Its IUPAC name is [8-[[bis(2-methylpropyl)amino]methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [8-[[bis(2-methylpropyl)amino]methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
• PubChem CID: 71967273
• Molecular Formula: C39H44F3NO7
• Molecular Weight: 695.78 g/mol
• Exact Mass: 695.31
• IUPAC Name: [8-[[bis(2-methylpropyl)amino]methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
• SMILES: CCCc1ccc(Oc2c(C(F)(F)F)oc3c(CN(CC(C)C)CC(C)C)c(OC(=O)C=Cc4ccc(OC)c(OC)c4)ccc3c2=O)cc1
• InChI: InChI=1S/C39H44F3NO7/c1-8-9-26-10-14-28(15-11-26)48-37-35(45)29-16-18-31(49-34(44)19-13-27-12-17-32(46-6)33(20-27)47-7)30(36(29)50-38(37)39(40,41)42)23-43(21-24(2)3)22-25(4)5/h10-20,24-25H,8-9,21-23H2,1-7H3
• InChIKey: ZEJVLLONXANWDZ-UHFFFAOYSA-N
• XLogP: 9.31
• TPSA: 87.44 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.78
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [8-[[bis(2-methylpropyl)amino]methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate?

The IUPAC name of [8-[[bis(2-methylpropyl)amino]methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate (CID 71967273) is [8-[[bis(2-methylpropyl)amino]methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate.

What is the SMILES notation for [8-[[bis(2-methylpropyl)amino]methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate?

The canonical SMILES for [8-[[bis(2-methylpropyl)amino]methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate is CCCc1ccc(Oc2c(C(F)(F)F)oc3c(CN(CC(C)C)CC(C)C)c(OC(=O)C=Cc4ccc(OC)c(OC)c4)ccc3c2=O)cc1.

What is the InChIKey of [8-[[bis(2-methylpropyl)amino]methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate?

The InChIKey is ZEJVLLONXANWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44F3NO7/c1-8-9-26-10-14-28(15-11-26)48-37-35(45)29-16-18-31(49-34(44)19-13-27-12-17-32(46-6)33(20-27)47-7)30(36(29)50-38(37)39(40,41)42)23-43(21-24(2)3)22-25(4)5/h10-20,24-25H,8-9,21-23H2,1-7H3.

What are the key properties of [8-[[bis(2-methylpropyl)amino]methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate?

[8-[[bis(2-methylpropyl)amino]methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 695.78 g/mol, XLogP of 9.31, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[[bis(2-methylpropyl)amino]methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 71967273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).