[3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate

C31H24F3NO8 — CID 4282780

IUPAC[3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate
SMILESCCC(C)N1C(=O)c2ccc(C(=O)Oc3ccc4c(=O)c(-c5ccc(OC)c(OC)c5)c(C(F)(F)F)oc4c3)cc2C1=O
InChIInChI=1S/C31H24F3NO8/c1-5-15(2)35-28(37)19-9-6-17(12-21(19)29(35)38)30(39)42-18-8-10-20-23(14-18)43-27(31(32,33)34)25(26(20)36)16-7-11-22(40-3)24(13-16)41-4/h6-15H,5H2,1-4H3
InChIKeyPMULNQMNFXXQFD-UHFFFAOYSA-N
MW595.53 g/mol
LogP6.11
Rot. Bonds7

About [3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate

[3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 4282780) has the molecular formula C31H24F3NO8 and a molecular weight of 595.53 g/mol. Its IUPAC name is [3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate
PubChem CID4282780
Molecular FormulaC31H24F3NO8
Molecular Weight595.53 g/mol
Exact Mass595.15
IUPAC Name[3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate
SMILESCCC(C)N1C(=O)c2ccc(C(=O)Oc3ccc4c(=O)c(-c5ccc(OC)c(OC)c5)c(C(F)(F)F)oc4c3)cc2C1=O
InChIInChI=1S/C31H24F3NO8/c1-5-15(2)35-28(37)19-9-6-17(12-21(19)29(35)38)30(39)42-18-8-10-20-23(14-18)43-27(31(32,33)34)25(26(20)36)16-7-11-22(40-3)24(13-16)41-4/h6-15H,5H2,1-4H3
InChIKeyPMULNQMNFXXQFD-UHFFFAOYSA-N
XLogP6.11
TPSA112.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.53
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

propyl 2-[3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate
CID 2788873
[3-(4-methylphenoxy)-4-oxochromen-7-yl] 2-[(2S)-butan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 2240604
[3-(4-ethoxycarbonylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate
CID 95397751
[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl] 3-methoxybenzoate
CID 2044468
[3-(4-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 1,3-benzodioxole-5-carboxylate
CID 2024782
[4-oxo-3-(4-propoxycarbonylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate
CID 95397752
[3-(3-methylphenoxy)-4-oxochromen-7-yl] 2-[(2R)-butan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 2240868
[3-(3-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate
CID 2023175
2-[3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxy-N-(4-methoxyphenyl)acetamide
CID 1189580
[3-(2-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-fluorobenzoate
CID 2002161
[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-(3,4-dimethoxyphenyl)-2-ethoxycarbonyl-4-oxochromen-7-yl]oxycarbonyl-N-hydroxybenzeneamine oxide
CID 163128837

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate (CID 4282780) is [3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate is CCC(C)N1C(=O)c2ccc(C(=O)Oc3ccc4c(=O)c(-c5ccc(OC)c(OC)c5)c(C(F)(F)F)oc4c3)cc2C1=O.
What is the InChIKey of [3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is PMULNQMNFXXQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F3NO8/c1-5-15(2)35-28(37)19-9-6-17(12-21(19)29(35)38)30(39)42-18-8-10-20-23(14-18)43-27(31(32,33)34)25(26(20)36)16-7-11-22(40-3)24(13-16)41-4/h6-15H,5H2,1-4H3.
What are the key properties of [3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate?
[3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 595.53 g/mol, XLogP of 6.11, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 4282780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).