[3-(4-nitrophenoxy)phenyl]methyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate

C29H20N2O7 — CID 126187160

IUPAC[3-(4-nitrophenoxy)phenyl]methyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1cccc(N2C(=O)c3ccc(C(=O)OCc4cccc(Oc5ccc([N+](=O)[O-])cc5)c4)cc3C2=O)c1
InChIInChI=1S/C29H20N2O7/c1-18-4-2-6-22(14-18)30-27(32)25-13-8-20(16-26(25)28(30)33)29(34)37-17-19-5-3-7-24(15-19)38-23-11-9-21(10-12-23)31(35)36/h2-16H,17H2,1H3
InChIKeyWYUKJVBMQPVAEY-UHFFFAOYSA-N
MW508.49 g/mol
LogP5.85
Rot. Bonds7

About [3-(4-nitrophenoxy)phenyl]methyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate

[3-(4-nitrophenoxy)phenyl]methyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 126187160) has the molecular formula C29H20N2O7 and a molecular weight of 508.49 g/mol. Its IUPAC name is [3-(4-nitrophenoxy)phenyl]methyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[3-(4-nitrophenoxy)phenyl]methyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID126187160
Molecular FormulaC29H20N2O7
Molecular Weight508.49 g/mol
Exact Mass508.13
IUPAC Name[3-(4-nitrophenoxy)phenyl]methyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1cccc(N2C(=O)c3ccc(C(=O)OCc4cccc(Oc5ccc([N+](=O)[O-])cc5)c4)cc3C2=O)c1
InChIInChI=1S/C29H20N2O7/c1-18-4-2-6-22(14-18)30-27(32)25-13-8-20(16-26(25)28(30)33)29(34)37-17-19-5-3-7-24(15-19)38-23-11-9-21(10-12-23)31(35)36/h2-16H,17H2,1H3
InChIKeyWYUKJVBMQPVAEY-UHFFFAOYSA-N
XLogP5.85
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.49
LogP ≤ 55.85
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

(4-nitrophenyl)methyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1309943
[3-(4-nitrophenoxy)phenyl]methyl 1,3-dioxo-2-[3-(trifluoromethyl)phenyl]isoindole-5-carboxylate
CID 126182016
[3-(4-nitrophenoxy)phenyl]methyl 2-(4-methoxy-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 126188680
[3-(4-nitrophenoxy)phenyl]methyl 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate
CID 126177894
2-[3-(4-nitrophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 1365686
benzyl 2-[4-[3-[3-[3-(4-methylphenoxy)phenoxy]phenoxy]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 174332628
[3-(4-nitrophenoxy)phenyl]methyl 4-[(3-methylphenoxy)methyl]benzoate
CID 126183545
(3-nitrophenyl)methyl 2-(4-methyl-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 126185388
[3-(4-nitrophenoxy)phenyl]methyl benzoate
CID 126177903
[3-(4-nitrophenoxy)phenyl]methyl 4-tert-butylbenzoate
CID 126184221
[2-(4-nitrophenyl)-2-oxoethyl] 2-[4-(3,4-dimethylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 3500094
benzyl 3-(4-nitrophenoxy)benzoate
CID 957442

Frequently Asked Questions

What is the IUPAC name of [3-(4-nitrophenoxy)phenyl]methyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [3-(4-nitrophenoxy)phenyl]methyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 126187160) is [3-(4-nitrophenoxy)phenyl]methyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [3-(4-nitrophenoxy)phenyl]methyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [3-(4-nitrophenoxy)phenyl]methyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate is Cc1cccc(N2C(=O)c3ccc(C(=O)OCc4cccc(Oc5ccc([N+](=O)[O-])cc5)c4)cc3C2=O)c1.
What is the InChIKey of [3-(4-nitrophenoxy)phenyl]methyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is WYUKJVBMQPVAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N2O7/c1-18-4-2-6-22(14-18)30-27(32)25-13-8-20(16-26(25)28(30)33)29(34)37-17-19-5-3-7-24(15-19)38-23-11-9-21(10-12-23)31(35)36/h2-16H,17H2,1H3.
What are the key properties of [3-(4-nitrophenoxy)phenyl]methyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
[3-(4-nitrophenoxy)phenyl]methyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 508.49 g/mol, XLogP of 5.85, 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 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 126187160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).