(4-nitrophenyl)methyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate

C23H16N2O6 — CID 1309943

IUPAC(4-nitrophenyl)methyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1cccc(N2C(=O)c3ccc(C(=O)OCc4ccc([N+](=O)[O-])cc4)cc3C2=O)c1
InChIInChI=1S/C23H16N2O6/c1-14-3-2-4-18(11-14)24-21(26)19-10-7-16(12-20(19)22(24)27)23(28)31-13-15-5-8-17(9-6-15)25(29)30/h2-12H,13H2,1H3
InChIKeyXRPFZEPCBMUDQK-UHFFFAOYSA-N
MW416.39 g/mol
LogP4.06
Rot. Bonds5

About (4-nitrophenyl)methyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate

(4-nitrophenyl)methyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 1309943) has the molecular formula C23H16N2O6 and a molecular weight of 416.39 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID1309943
Molecular FormulaC23H16N2O6
Molecular Weight416.39 g/mol
Exact Mass416.10
IUPAC Name(4-nitrophenyl)methyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1cccc(N2C(=O)c3ccc(C(=O)OCc4ccc([N+](=O)[O-])cc4)cc3C2=O)c1
InChIInChI=1S/C23H16N2O6/c1-14-3-2-4-18(11-14)24-21(26)19-10-7-16(12-20(19)22(24)27)23(28)31-13-15-5-8-17(9-6-15)25(29)30/h2-12H,13H2,1H3
InChIKeyXRPFZEPCBMUDQK-UHFFFAOYSA-N
XLogP4.06
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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
[2-(4-nitrophenyl)-2-oxoethyl] 2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 16645533
(3-nitrophenyl)methyl 2-(4-methyl-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 126185388
[3-(4-nitrophenoxy)phenyl]methyl 1,3-dioxo-2-[3-(trifluoromethyl)phenyl]isoindole-5-carboxylate
CID 126182016
2-(dimethylamino)ethyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 17296258
(4-chlorophenyl)methyl 2-(4-methyl-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2935557
ethyl 2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 17361192
pentadecyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3406174
[3-(4-nitrophenoxy)phenyl]methyl 2-(4-methoxy-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 126188680
benzyl 2-[4-[3-[3-[3-(4-methylphenoxy)phenoxy]phenoxy]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 174332628
2-[3-(4-nitrophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 1365686
phenyl 2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 5096249

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 1309943) is (4-nitrophenyl)methyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate is Cc1cccc(N2C(=O)c3ccc(C(=O)OCc4ccc([N+](=O)[O-])cc4)cc3C2=O)c1.
What is the InChIKey of (4-nitrophenyl)methyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is XRPFZEPCBMUDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O6/c1-14-3-2-4-18(11-14)24-21(26)19-10-7-16(12-20(19)22(24)27)23(28)31-13-15-5-8-17(9-6-15)25(29)30/h2-12H,13H2,1H3.
What are the key properties of (4-nitrophenyl)methyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
(4-nitrophenyl)methyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 416.39 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 1309943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).