[3-(4-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 1,3-benzodioxole-5-carboxylate

C25H15F3O7 — CID 2024782

IUPAC[3-(4-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 1,3-benzodioxole-5-carboxylate
SMILESCOc1ccc(-c2c(C(F)(F)F)oc3cc(OC(=O)c4ccc5c(c4)OCO5)ccc3c2=O)cc1
InChIInChI=1S/C25H15F3O7/c1-31-15-5-2-13(3-6-15)21-22(29)17-8-7-16(11-19(17)35-23(21)25(26,27)28)34-24(30)14-4-9-18-20(10-14)33-12-32-18/h2-11H,12H2,1H3
InChIKeyFGCJCUCCNSAILD-UHFFFAOYSA-N
MW484.38 g/mol
LogP5.44
Rot. Bonds4

About [3-(4-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 1,3-benzodioxole-5-carboxylate

[3-(4-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 1,3-benzodioxole-5-carboxylate (PubChem CID 2024782) has the molecular formula C25H15F3O7 and a molecular weight of 484.38 g/mol. Its IUPAC name is [3-(4-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[3-(4-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 1,3-benzodioxole-5-carboxylate
PubChem CID2024782
Molecular FormulaC25H15F3O7
Molecular Weight484.38 g/mol
Exact Mass484.08
IUPAC Name[3-(4-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 1,3-benzodioxole-5-carboxylate
SMILESCOc1ccc(-c2c(C(F)(F)F)oc3cc(OC(=O)c4ccc5c(c4)OCO5)ccc3c2=O)cc1
InChIInChI=1S/C25H15F3O7/c1-31-15-5-2-13(3-6-15)21-22(29)17-8-7-16(11-19(17)35-23(21)25(26,27)28)34-24(30)14-4-9-18-20(10-14)33-12-32-18/h2-11H,12H2,1H3
InChIKeyFGCJCUCCNSAILD-UHFFFAOYSA-N
XLogP5.44
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.38
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl] 3-methoxybenzoate
CID 2044468
7-methoxy-3-phenyl-2-(trifluoromethyl)chromen-4-one
CID 746442
[3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-chlorobenzoate
CID 95398549
[3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 4670583
[3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate
CID 4282780
[3-(4-chlorophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 5-chloro-1-benzofuran-2-carboxylate
CID 95398349
methyl 4-[7-(4-fluorobenzoyl)oxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 2017757
[3-(2-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-fluorobenzoate
CID 2002161
[3-(3-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate
CID 2023175
[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl] cyclopropanecarboxylate
CID 2036381
[3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloropropanoate
CID 110274725
N-hydroxy-4-[3-(4-methoxyphenyl)-2-methyl-4-oxochromen-7-yl]oxycarbonylbenzeneamine oxide
CID 163133949

Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [3-(4-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 1,3-benzodioxole-5-carboxylate (CID 2024782) is [3-(4-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [3-(4-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [3-(4-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 1,3-benzodioxole-5-carboxylate is COc1ccc(-c2c(C(F)(F)F)oc3cc(OC(=O)c4ccc5c(c4)OCO5)ccc3c2=O)cc1.
What is the InChIKey of [3-(4-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is FGCJCUCCNSAILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F3O7/c1-31-15-5-2-13(3-6-15)21-22(29)17-8-7-16(11-19(17)35-23(21)25(26,27)28)34-24(30)14-4-9-18-20(10-14)33-12-32-18/h2-11H,12H2,1H3.
What are the key properties of [3-(4-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 1,3-benzodioxole-5-carboxylate?
[3-(4-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 484.38 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 2024782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).