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

C37H40F3NO5 — CID 7905496

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

[8-[[bis(2-methylpropyl)amino]methyl]-3-(3,4-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate (PubChem CID 7905496) has the molecular formula C37H40F3NO5 and a molecular weight of 635.72 g/mol. Its IUPAC name is [8-[[bis(2-methylpropyl)amino]methyl]-3-(3,4-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [8-[[bis(2-methylpropyl)amino]methyl]-3-(3,4-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate
• PubChem CID: 7905496
• Molecular Formula: C37H40F3NO5
• Molecular Weight: 635.72 g/mol
• Exact Mass: 635.29
• IUPAC Name: [8-[[bis(2-methylpropyl)amino]methyl]-3-(3,4-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate
• SMILES: Cc1ccc(/C=C/C(=O)Oc2ccc3c(=O)c(Oc4ccc(C)c(C)c4)c(C(F)(F)F)oc3c2CN(CC(C)C)CC(C)C)cc1
• InChI: InChI=1S/C37H40F3NO5/c1-22(2)19-41(20-23(3)4)21-30-31(45-32(42)17-13-27-11-8-24(5)9-12-27)16-15-29-33(43)35(36(37(38,39)40)46-34(29)30)44-28-14-10-25(6)26(7)18-28/h8-18,22-23H,19-21H2,1-7H3/b17-13+
• InChIKey: YRMQRPPHWICIDV-GHRIWEEISA-N
• XLogP: 9.26
• TPSA: 68.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.72
LogP ≤ 5	9.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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]-3-(3,4-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate?

The IUPAC name of [8-[[bis(2-methylpropyl)amino]methyl]-3-(3,4-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate (CID 7905496) is [8-[[bis(2-methylpropyl)amino]methyl]-3-(3,4-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate.

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

The canonical SMILES for [8-[[bis(2-methylpropyl)amino]methyl]-3-(3,4-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate is Cc1ccc(/C=C/C(=O)Oc2ccc3c(=O)c(Oc4ccc(C)c(C)c4)c(C(F)(F)F)oc3c2CN(CC(C)C)CC(C)C)cc1.

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

The InChIKey is YRMQRPPHWICIDV-GHRIWEEISA-N. The full InChI is InChI=1S/C37H40F3NO5/c1-22(2)19-41(20-23(3)4)21-30-31(45-32(42)17-13-27-11-8-24(5)9-12-27)16-15-29-33(43)35(36(37(38,39)40)46-34(29)30)44-28-14-10-25(6)26(7)18-28/h8-18,22-23H,19-21H2,1-7H3/b17-13+.

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

[8-[[bis(2-methylpropyl)amino]methyl]-3-(3,4-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 635.72 g/mol, XLogP of 9.26, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[[bis(2-methylpropyl)amino]methyl]-3-(3,4-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 7905496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).