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

C23H15ClN2O6 — CID 2935557

IUPAC(4-chlorophenyl)methyl 2-(4-methyl-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccc(N2C(=O)c3ccc(C(=O)OCc4ccc(Cl)cc4)cc3C2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C23H15ClN2O6/c1-13-2-9-19(20(10-13)26(30)31)25-21(27)17-8-5-15(11-18(17)22(25)28)23(29)32-12-14-3-6-16(24)7-4-14/h2-11H,12H2,1H3
InChIKeyOESNTWSHFPXOMM-UHFFFAOYSA-N
MW450.83 g/mol
LogP4.71
Rot. Bonds5

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

(4-chlorophenyl)methyl 2-(4-methyl-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 2935557) has the molecular formula C23H15ClN2O6 and a molecular weight of 450.83 g/mol. Its IUPAC name is (4-chlorophenyl)methyl 2-(4-methyl-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl 2-(4-methyl-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID2935557
Molecular FormulaC23H15ClN2O6
Molecular Weight450.83 g/mol
Exact Mass450.06
IUPAC Name(4-chlorophenyl)methyl 2-(4-methyl-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccc(N2C(=O)c3ccc(C(=O)OCc4ccc(Cl)cc4)cc3C2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C23H15ClN2O6/c1-13-2-9-19(20(10-13)26(30)31)25-21(27)17-8-5-15(11-18(17)22(25)28)23(29)32-12-14-3-6-16(24)7-4-14/h2-11H,12H2,1H3
InChIKeyOESNTWSHFPXOMM-UHFFFAOYSA-N
XLogP4.71
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.83
LogP ≤ 54.71
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-nitrophenyl)methyl 2-(4-methyl-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 126185388
(4-nitrophenyl)methyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1309943
2-(4-chloro-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 23800567
(4-methylphenyl)methyl 4-(dimethylamino)-3-nitrobenzoate
CID 7261733
[3-(4-nitrophenoxy)phenyl]methyl 2-(4-methoxy-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 126188680
(4-methylphenyl)methyl 4-amino-3-nitrobenzoate
CID 7569723
(4-bromophenyl)methyl 2-(3-chloro-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2067489
(4-methoxyphenyl)methyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 16577462
(3-chlorophenyl)methyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 18276790
2-(4-methoxy-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7070856
(2-nitrophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoate
CID 126184488
(4-methylphenyl)methyl 3,5-dinitrobenzoate
CID 101152579

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl 2-(4-methyl-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of (4-chlorophenyl)methyl 2-(4-methyl-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate (CID 2935557) is (4-chlorophenyl)methyl 2-(4-methyl-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for (4-chlorophenyl)methyl 2-(4-methyl-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for (4-chlorophenyl)methyl 2-(4-methyl-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate is Cc1ccc(N2C(=O)c3ccc(C(=O)OCc4ccc(Cl)cc4)cc3C2=O)c([N+](=O)[O-])c1.
What is the InChIKey of (4-chlorophenyl)methyl 2-(4-methyl-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is OESNTWSHFPXOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN2O6/c1-13-2-9-19(20(10-13)26(30)31)25-21(27)17-8-5-15(11-18(17)22(25)28)23(29)32-12-14-3-6-16(24)7-4-14/h2-11H,12H2,1H3.
What are the key properties of (4-chlorophenyl)methyl 2-(4-methyl-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate?
(4-chlorophenyl)methyl 2-(4-methyl-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 450.83 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl 2-(4-methyl-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 2935557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).