[3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxy-2-methylpropyl] prop-2-enoate

C24H21F3O7 — CID 170017631

IUPAC[3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxy-2-methylpropyl] prop-2-enoate
SMILESC=CC(=O)OCC(C)COc1ccc2cc(-c3ccc(OC)cc3OC(F)(F)F)c(=O)oc2c1
InChIInChI=1S/C24H21F3O7/c1-4-22(28)32-13-14(2)12-31-17-6-5-15-9-19(23(29)33-20(15)11-17)18-8-7-16(30-3)10-21(18)34-24(25,26)27/h4-11,14H,1,12-13H2,2-3H3
InChIKeyLAWIDUJDQTXUFQ-UHFFFAOYSA-N
MW478.42 g/mol
LogP5.11
Rot. Bonds9

About [3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxy-2-methylpropyl] prop-2-enoate

[3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxy-2-methylpropyl] prop-2-enoate (PubChem CID 170017631) has the molecular formula C24H21F3O7 and a molecular weight of 478.42 g/mol. Its IUPAC name is [3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxy-2-methylpropyl] prop-2-enoate.

Molecular Properties

Compound Name[3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxy-2-methylpropyl] prop-2-enoate
PubChem CID170017631
Molecular FormulaC24H21F3O7
Molecular Weight478.42 g/mol
Exact Mass478.12
IUPAC Name[3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxy-2-methylpropyl] prop-2-enoate
SMILESC=CC(=O)OCC(C)COc1ccc2cc(-c3ccc(OC)cc3OC(F)(F)F)c(=O)oc2c1
InChIInChI=1S/C24H21F3O7/c1-4-22(28)32-13-14(2)12-31-17-6-5-15-9-19(23(29)33-20(15)11-17)18-8-7-16(30-3)10-21(18)34-24(25,26)27/h4-11,14H,1,12-13H2,2-3H3
InChIKeyLAWIDUJDQTXUFQ-UHFFFAOYSA-N
XLogP5.11
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.42
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4,4,4-trifluoro-2-[[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxymethyl]-2-methylbutyl] prop-2-enoate
CID 153306074
[3,3,3-trifluoro-2-[[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxymethyl]propyl] 2-methylprop-2-enoate
CID 155262358
[3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate
CID 153306152
[3,3,4,4,5,5,6,6-octafluoro-8-[3-(4-methoxy-2-methylphenyl)-2-oxochromen-7-yl]oxyoctyl] prop-2-enoate
CID 157390047
[3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxyoctyl] prop-2-enoate
CID 153306097
[2-methyl-3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]propyl] prop-2-enoate
CID 146390852
[3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate
CID 155262743
[3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxy-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate
CID 155262421
[4,4,4-trifluoro-2-[[3-(2-methyl-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]butyl] prop-2-enoate
CID 170017671
[4,4,4-trifluoro-2-[[3-(2-methoxy-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]-2-methylbutyl] prop-2-enoate
CID 153306070
[3-[1,3-bis[[3-[4-methyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxy]propan-2-yloxy]-2-(trifluoromethyl)cyclopentyl] 2-methylprop-2-enoate
CID 146412062
7-[5-hydroxy-2,4,4,6,6,8-hexamethyl-8-[3-[4-methyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxynonan-2-yl]oxy-3-[4-methyl-2-(trifluoromethoxy)phenyl]chromen-2-one
CID 155236244

Frequently Asked Questions

What is the IUPAC name of [3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxy-2-methylpropyl] prop-2-enoate?
The IUPAC name of [3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxy-2-methylpropyl] prop-2-enoate (CID 170017631) is [3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxy-2-methylpropyl] prop-2-enoate.
What is the SMILES notation for [3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxy-2-methylpropyl] prop-2-enoate?
The canonical SMILES for [3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxy-2-methylpropyl] prop-2-enoate is C=CC(=O)OCC(C)COc1ccc2cc(-c3ccc(OC)cc3OC(F)(F)F)c(=O)oc2c1.
What is the InChIKey of [3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxy-2-methylpropyl] prop-2-enoate?
The InChIKey is LAWIDUJDQTXUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3O7/c1-4-22(28)32-13-14(2)12-31-17-6-5-15-9-19(23(29)33-20(15)11-17)18-8-7-16(30-3)10-21(18)34-24(25,26)27/h4-11,14H,1,12-13H2,2-3H3.
What are the key properties of [3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxy-2-methylpropyl] prop-2-enoate?
[3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxy-2-methylpropyl] prop-2-enoate has a molecular weight of 478.42 g/mol, XLogP of 5.11, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxy-2-methylpropyl] prop-2-enoate is sourced from PubChem (CID 170017631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).