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

C24H18N2O6 — CID 4114720

IUPACmethyl 3-[[2-(2-methoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2OC)C3=O)c1
InChIInChI=1S/C24H18N2O6/c1-31-20-9-4-3-8-19(20)26-22(28)17-11-10-14(13-18(17)23(26)29)21(27)25-16-7-5-6-15(12-16)24(30)32-2/h3-13H,1-2H3,(H,25,27)
InChIKeyJXQBKTOSBJXXOR-UHFFFAOYSA-N
MW430.42 g/mol
LogP3.53
Rot. Bonds5

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

methyl 3-[[2-(2-methoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoate (PubChem CID 4114720) has the molecular formula C24H18N2O6 and a molecular weight of 430.42 g/mol. Its IUPAC name is methyl 3-[[2-(2-methoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(2-methoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoate
PubChem CID4114720
Molecular FormulaC24H18N2O6
Molecular Weight430.42 g/mol
Exact Mass430.12
IUPAC Namemethyl 3-[[2-(2-methoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2OC)C3=O)c1
InChIInChI=1S/C24H18N2O6/c1-31-20-9-4-3-8-19(20)26-22(28)17-11-10-14(13-18(17)23(26)29)21(27)25-16-7-5-6-15(12-16)24(30)32-2/h3-13H,1-2H3,(H,25,27)
InChIKeyJXQBKTOSBJXXOR-UHFFFAOYSA-N
XLogP3.53
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(4-hydroxyphenyl)-2-(2-methoxyphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 1271218
[3-[[2-(2-methoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenyl] propanoate
CID 17342053
3-[[2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 5009646
methyl 3-[(4-methoxy-3-phenylbenzoyl)amino]benzoate
CID 110424178
methyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2336595
[2-(3-methoxyphenyl)-2-oxoethyl] 2-(2-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1323928
3,4-dichloro-N-[4-(1,3-dioxoisoindol-2-yl)-3-methoxyphenyl]benzamide
CID 22781355
ethyl 3-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate
CID 2233373
methyl 3-[5-[(4-aminobenzoyl)amino]-1,3-dioxoisoindol-2-yl]benzoate
CID 23850036
methyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 823415
N-(4-hydroxyphenyl)-2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 1364800
3-[[2-(2-methoxyethyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 2216673

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(2-methoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-(2-methoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoate (CID 4114720) is methyl 3-[[2-(2-methoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-(2-methoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-(2-methoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2OC)C3=O)c1.
What is the InChIKey of methyl 3-[[2-(2-methoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoate?
The InChIKey is JXQBKTOSBJXXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O6/c1-31-20-9-4-3-8-19(20)26-22(28)17-11-10-14(13-18(17)23(26)29)21(27)25-16-7-5-6-15(12-16)24(30)32-2/h3-13H,1-2H3,(H,25,27).
What are the key properties of methyl 3-[[2-(2-methoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoate?
methyl 3-[[2-(2-methoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoate has a molecular weight of 430.42 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(2-methoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoate is sourced from PubChem (CID 4114720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).