methyl 4-[[2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoate

C23H15N3O7 — CID 2854078

IUPACmethyl 4-[[2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc([N+](=O)[O-])cc2)C3=O)cc1
InChIInChI=1S/C23H15N3O7/c1-33-23(30)13-2-5-15(6-3-13)24-20(27)14-4-11-18-19(12-14)22(29)25(21(18)28)16-7-9-17(10-8-16)26(31)32/h2-12H,1H3,(H,24,27)
InChIKeyQTEKJJCGXRXMBB-UHFFFAOYSA-N
MW445.39 g/mol
LogP3.43
Rot. Bonds5

About methyl 4-[[2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoate

methyl 4-[[2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoate (PubChem CID 2854078) has the molecular formula C23H15N3O7 and a molecular weight of 445.39 g/mol. Its IUPAC name is methyl 4-[[2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoate
PubChem CID2854078
Molecular FormulaC23H15N3O7
Molecular Weight445.39 g/mol
Exact Mass445.09
IUPAC Namemethyl 4-[[2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc([N+](=O)[O-])cc2)C3=O)cc1
InChIInChI=1S/C23H15N3O7/c1-33-23(30)13-2-5-15(6-3-13)24-20(27)14-4-11-18-19(12-14)22(29)25(21(18)28)16-7-9-17(10-8-16)26(31)32/h2-12H,1H3,(H,24,27)
InChIKeyQTEKJJCGXRXMBB-UHFFFAOYSA-N
XLogP3.43
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.39
LogP ≤ 53.43
H-Bond Donors ≤ 51
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

methyl 4-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]benzoate
CID 2831526
N-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-nitrobenzamide
CID 3956330
methyl 4-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamoyl]benzoate
CID 998530
N,2-bis(4-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 1079613
N-(3-nitrophenyl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxamide
CID 3100594
3-[[2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 5009646
4-[[2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 1103362
2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4163716
2-(4-fluorophenyl)-N-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 9410846
N-(4-fluorophenyl)-2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 1014239
methyl 3-[(4-nitrophenyl)carbamoyl]benzoate
CID 17175216
N-(4-methylphenyl)-2-[4-[4-[5-[(4-methylphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 3094264

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoate (CID 2854078) is methyl 4-[[2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc([N+](=O)[O-])cc2)C3=O)cc1.
What is the InChIKey of methyl 4-[[2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoate?
The InChIKey is QTEKJJCGXRXMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N3O7/c1-33-23(30)13-2-5-15(6-3-13)24-20(27)14-4-11-18-19(12-14)22(29)25(21(18)28)16-7-9-17(10-8-16)26(31)32/h2-12H,1H3,(H,24,27).
What are the key properties of methyl 4-[[2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoate?
methyl 4-[[2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoate has a molecular weight of 445.39 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoate is sourced from PubChem (CID 2854078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).