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

C37H40F3NO5 — CID 71967292

IUPAC[8-[[bis(2-methylpropyl)amino]methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3-phenylprop-2-enoate
SMILESCCCc1ccc(Oc2c(C(F)(F)F)oc3c(CN(CC(C)C)CC(C)C)c(OC(=O)C=Cc4ccccc4)ccc3c2=O)cc1
InChIInChI=1S/C37H40F3NO5/c1-6-10-26-13-16-28(17-14-26)44-35-33(43)29-18-19-31(45-32(42)20-15-27-11-8-7-9-12-27)30(34(29)46-36(35)37(38,39)40)23-41(21-24(2)3)22-25(4)5/h7-9,11-20,24-25H,6,10,21-23H2,1-5H3
InChIKeyOYPDKRAZELTQSW-UHFFFAOYSA-N
MW635.72 g/mol
LogP9.29
Rot. Bonds13

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

[8-[[bis(2-methylpropyl)amino]methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3-phenylprop-2-enoate (PubChem CID 71967292) has the molecular formula C37H40F3NO5 and a molecular weight of 635.72 g/mol. Its IUPAC name is [8-[[bis(2-methylpropyl)amino]methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3-phenylprop-2-enoate.

Molecular Properties

Compound Name[8-[[bis(2-methylpropyl)amino]methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3-phenylprop-2-enoate
PubChem CID71967292
Molecular FormulaC37H40F3NO5
Molecular Weight635.72 g/mol
Exact Mass635.29
IUPAC Name[8-[[bis(2-methylpropyl)amino]methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3-phenylprop-2-enoate
SMILESCCCc1ccc(Oc2c(C(F)(F)F)oc3c(CN(CC(C)C)CC(C)C)c(OC(=O)C=Cc4ccccc4)ccc3c2=O)cc1
InChIInChI=1S/C37H40F3NO5/c1-6-10-26-13-16-28(17-14-26)44-35-33(43)29-18-19-31(45-32(42)20-15-27-11-8-7-9-12-27)30(34(29)46-36(35)37(38,39)40)23-41(21-24(2)3)22-25(4)5/h7-9,11-20,24-25H,6,10,21-23H2,1-5H3
InChIKeyOYPDKRAZELTQSW-UHFFFAOYSA-N
XLogP9.29
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.72
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[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
[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
[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
[3-(4-chlorophenoxy)-4-oxo-7-[(E)-3-phenylprop-2-enoyl]oxy-2-(trifluoromethyl)chromen-8-yl]methyl-bis(2-methylpropyl)azanium
CID 7905493
[8-[(dipropylamino)methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-methoxybenzoate
CID 7905376
[8-[[bis(2-methylpropyl)amino]methyl]-3-(3,4-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-chlorobenzoate
CID 7905428
[4-oxo-8-(piperidin-1-ium-1-ylmethyl)-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-tert-butylbenzoate
CID 7905441
[8-(azepan-1-ylmethyl)-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-ethoxybenzoate
CID 7905504
[4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] acetate
CID 1036412
[3-(2-chlorophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 4146180
[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2321137
7-hydroxy-3-(4-methoxyphenoxy)-8-(2-methylpropyl)-2-(trifluoromethyl)chromen-4-one;2-hydroxy-2-oxoacetate
CID 78577500

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-phenylprop-2-enoate?
The IUPAC name of [8-[[bis(2-methylpropyl)amino]methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3-phenylprop-2-enoate (CID 71967292) is [8-[[bis(2-methylpropyl)amino]methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3-phenylprop-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-phenylprop-2-enoate?
The canonical SMILES for [8-[[bis(2-methylpropyl)amino]methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3-phenylprop-2-enoate is CCCc1ccc(Oc2c(C(F)(F)F)oc3c(CN(CC(C)C)CC(C)C)c(OC(=O)C=Cc4ccccc4)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-phenylprop-2-enoate?
The InChIKey is OYPDKRAZELTQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F3NO5/c1-6-10-26-13-16-28(17-14-26)44-35-33(43)29-18-19-31(45-32(42)20-15-27-11-8-7-9-12-27)30(34(29)46-36(35)37(38,39)40)23-41(21-24(2)3)22-25(4)5/h7-9,11-20,24-25H,6,10,21-23H2,1-5H3.
What are the key properties of [8-[[bis(2-methylpropyl)amino]methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3-phenylprop-2-enoate?
[8-[[bis(2-methylpropyl)amino]methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3-phenylprop-2-enoate has a molecular weight of 635.72 g/mol, XLogP of 9.29, 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-phenylprop-2-enoate is sourced from PubChem (CID 71967292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).