[3-(4-nitrophenoxy)phenyl]methyl 1,3-dioxo-2-[3-(trifluoromethyl)phenyl]isoindole-5-carboxylate

C29H17F3N2O7 — CID 126182016

IUPAC[3-(4-nitrophenoxy)phenyl]methyl 1,3-dioxo-2-[3-(trifluoromethyl)phenyl]isoindole-5-carboxylate
SMILESO=C(OCc1cccc(Oc2ccc([N+](=O)[O-])cc2)c1)c1ccc2c(c1)C(=O)N(c1cccc(C(F)(F)F)c1)C2=O
InChIInChI=1S/C29H17F3N2O7/c30-29(31,32)19-4-2-5-21(15-19)33-26(35)24-12-7-18(14-25(24)27(33)36)28(37)40-16-17-3-1-6-23(13-17)41-22-10-8-20(9-11-22)34(38)39/h1-15H,16H2
InChIKeyBNLQKLYOZAPCIT-UHFFFAOYSA-N
MW562.46 g/mol
LogP6.56
Rot. Bonds7

About [3-(4-nitrophenoxy)phenyl]methyl 1,3-dioxo-2-[3-(trifluoromethyl)phenyl]isoindole-5-carboxylate

[3-(4-nitrophenoxy)phenyl]methyl 1,3-dioxo-2-[3-(trifluoromethyl)phenyl]isoindole-5-carboxylate (PubChem CID 126182016) has the molecular formula C29H17F3N2O7 and a molecular weight of 562.46 g/mol. Its IUPAC name is [3-(4-nitrophenoxy)phenyl]methyl 1,3-dioxo-2-[3-(trifluoromethyl)phenyl]isoindole-5-carboxylate.

Molecular Properties

Compound Name[3-(4-nitrophenoxy)phenyl]methyl 1,3-dioxo-2-[3-(trifluoromethyl)phenyl]isoindole-5-carboxylate
PubChem CID126182016
Molecular FormulaC29H17F3N2O7
Molecular Weight562.46 g/mol
Exact Mass562.10
IUPAC Name[3-(4-nitrophenoxy)phenyl]methyl 1,3-dioxo-2-[3-(trifluoromethyl)phenyl]isoindole-5-carboxylate
SMILESO=C(OCc1cccc(Oc2ccc([N+](=O)[O-])cc2)c1)c1ccc2c(c1)C(=O)N(c1cccc(C(F)(F)F)c1)C2=O
InChIInChI=1S/C29H17F3N2O7/c30-29(31,32)19-4-2-5-21(15-19)33-26(35)24-12-7-18(14-25(24)27(33)36)28(37)40-16-17-3-1-6-23(13-17)41-22-10-8-20(9-11-22)34(38)39/h1-15H,16H2
InChIKeyBNLQKLYOZAPCIT-UHFFFAOYSA-N
XLogP6.56
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.46
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[3-(4-nitrophenoxy)phenyl]methyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 126187160
[3-(4-nitrophenoxy)phenyl]methyl 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate
CID 126177894
[3-(4-nitrophenoxy)phenyl]methyl 2-(4-methoxy-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 126188680
2-[3-(4-nitrophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 1365686
(4-nitrophenyl)methyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1309943
[3-(4-nitrophenoxy)phenyl]methyl 4-tert-butylbenzoate
CID 126184221
[3-(4-nitrophenoxy)phenyl]methyl benzoate
CID 126177903
benzyl 2-[4-[3-[3-[3-(4-methylphenoxy)phenoxy]phenoxy]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 174332628
benzyl 3-(4-nitrophenoxy)benzoate
CID 957442
2-[3-(4-nitrophenoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone
CID 158125796
[2-(4-acetyloxyphenyl)-2-oxoethyl] 1,3-dioxo-2-[3-(trifluoromethyl)phenyl]isoindole-5-carboxylate
CID 126184103
[2-(4-nitrophenyl)-2-oxoethyl] 2-[4-(3,4-dimethylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 3500094

Frequently Asked Questions

What is the IUPAC name of [3-(4-nitrophenoxy)phenyl]methyl 1,3-dioxo-2-[3-(trifluoromethyl)phenyl]isoindole-5-carboxylate?
The IUPAC name of [3-(4-nitrophenoxy)phenyl]methyl 1,3-dioxo-2-[3-(trifluoromethyl)phenyl]isoindole-5-carboxylate (CID 126182016) is [3-(4-nitrophenoxy)phenyl]methyl 1,3-dioxo-2-[3-(trifluoromethyl)phenyl]isoindole-5-carboxylate.
What is the SMILES notation for [3-(4-nitrophenoxy)phenyl]methyl 1,3-dioxo-2-[3-(trifluoromethyl)phenyl]isoindole-5-carboxylate?
The canonical SMILES for [3-(4-nitrophenoxy)phenyl]methyl 1,3-dioxo-2-[3-(trifluoromethyl)phenyl]isoindole-5-carboxylate is O=C(OCc1cccc(Oc2ccc([N+](=O)[O-])cc2)c1)c1ccc2c(c1)C(=O)N(c1cccc(C(F)(F)F)c1)C2=O.
What is the InChIKey of [3-(4-nitrophenoxy)phenyl]methyl 1,3-dioxo-2-[3-(trifluoromethyl)phenyl]isoindole-5-carboxylate?
The InChIKey is BNLQKLYOZAPCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17F3N2O7/c30-29(31,32)19-4-2-5-21(15-19)33-26(35)24-12-7-18(14-25(24)27(33)36)28(37)40-16-17-3-1-6-23(13-17)41-22-10-8-20(9-11-22)34(38)39/h1-15H,16H2.
What are the key properties of [3-(4-nitrophenoxy)phenyl]methyl 1,3-dioxo-2-[3-(trifluoromethyl)phenyl]isoindole-5-carboxylate?
[3-(4-nitrophenoxy)phenyl]methyl 1,3-dioxo-2-[3-(trifluoromethyl)phenyl]isoindole-5-carboxylate has a molecular weight of 562.46 g/mol, XLogP of 6.56, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-nitrophenoxy)phenyl]methyl 1,3-dioxo-2-[3-(trifluoromethyl)phenyl]isoindole-5-carboxylate is sourced from PubChem (CID 126182016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).