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

C41H48F3NO5 — CID 71967263

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

[8-[[bis(2-methylpropyl)amino]methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3-(4-tert-butylphenyl)prop-2-enoate (PubChem CID 71967263) has the molecular formula C41H48F3NO5 and a molecular weight of 691.83 g/mol. Its IUPAC name is [8-[[bis(2-methylpropyl)amino]methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3-(4-tert-butylphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [8-[[bis(2-methylpropyl)amino]methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3-(4-tert-butylphenyl)prop-2-enoate
• PubChem CID: 71967263
• Molecular Formula: C41H48F3NO5
• Molecular Weight: 691.83 g/mol
• Exact Mass: 691.35
• IUPAC Name: [8-[[bis(2-methylpropyl)amino]methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3-(4-tert-butylphenyl)prop-2-enoate
• SMILES: CCCc1ccc(Oc2c(C(F)(F)F)oc3c(CN(CC(C)C)CC(C)C)c(OC(=O)C=Cc4ccc(C(C)(C)C)cc4)ccc3c2=O)cc1
• InChI: InChI=1S/C41H48F3NO5/c1-9-10-28-13-18-31(19-14-28)48-38-36(47)32-20-21-34(49-35(46)22-15-29-11-16-30(17-12-29)40(6,7)8)33(37(32)50-39(38)41(42,43)44)25-45(23-26(2)3)24-27(4)5/h11-22,26-27H,9-10,23-25H2,1-8H3
• InChIKey: PUAYBQMBUXOMCT-UHFFFAOYSA-N
• XLogP: 10.59
• TPSA: 68.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.83
LogP ≤ 5	10.59
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]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3-(4-tert-butylphenyl)prop-2-enoate?

The IUPAC name of [8-[[bis(2-methylpropyl)amino]methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3-(4-tert-butylphenyl)prop-2-enoate (CID 71967263) is [8-[[bis(2-methylpropyl)amino]methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3-(4-tert-butylphenyl)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-(4-tert-butylphenyl)prop-2-enoate?

The canonical SMILES for [8-[[bis(2-methylpropyl)amino]methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3-(4-tert-butylphenyl)prop-2-enoate is CCCc1ccc(Oc2c(C(F)(F)F)oc3c(CN(CC(C)C)CC(C)C)c(OC(=O)C=Cc4ccc(C(C)(C)C)cc4)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-(4-tert-butylphenyl)prop-2-enoate?

The InChIKey is PUAYBQMBUXOMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48F3NO5/c1-9-10-28-13-18-31(19-14-28)48-38-36(47)32-20-21-34(49-35(46)22-15-29-11-16-30(17-12-29)40(6,7)8)33(37(32)50-39(38)41(42,43)44)25-45(23-26(2)3)24-27(4)5/h11-22,26-27H,9-10,23-25H2,1-8H3.

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

[8-[[bis(2-methylpropyl)amino]methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3-(4-tert-butylphenyl)prop-2-enoate has a molecular weight of 691.83 g/mol, XLogP of 10.59, 13 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]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3-(4-tert-butylphenyl)prop-2-enoate is sourced from PubChem (CID 71967263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).