3-[[2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid

C24H16N2O7 — CID 5009646

IUPAC3-[[2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
SMILESCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)Nc4cccc(C(=O)O)c4)cc3C2=O)cc1
InChIInChI=1S/C24H16N2O7/c1-33-24(32)13-5-8-17(9-6-13)26-21(28)18-10-7-14(12-19(18)22(26)29)20(27)25-16-4-2-3-15(11-16)23(30)31/h2-12H,1H3,(H,25,27)(H,30,31)
InChIKeyKVYOZWJFHIHLAW-UHFFFAOYSA-N
MW444.40 g/mol
LogP3.22
Rot. Bonds5

About 3-[[2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid

3-[[2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid (PubChem CID 5009646) has the molecular formula C24H16N2O7 and a molecular weight of 444.40 g/mol. Its IUPAC name is 3-[[2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
PubChem CID5009646
Molecular FormulaC24H16N2O7
Molecular Weight444.40 g/mol
Exact Mass444.10
IUPAC Name3-[[2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
SMILESCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)Nc4cccc(C(=O)O)c4)cc3C2=O)cc1
InChIInChI=1S/C24H16N2O7/c1-33-24(32)13-5-8-17(9-6-13)26-21(28)18-10-7-14(12-19(18)22(26)29)20(27)25-16-4-2-3-15(11-16)23(30)31/h2-12H,1H3,(H,25,27)(H,30,31)
InChIKeyKVYOZWJFHIHLAW-UHFFFAOYSA-N
XLogP3.22
TPSA130.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.40
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(3-benzoylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 3285684
3-[(4-methoxycarbonylbenzoyl)amino]benzoic acid
CID 45425987
3-[[2-(2-methoxyethyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 2216673
methyl 3-[[2-(2-methoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoate
CID 4114720
methyl 4-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamoyl]benzoate
CID 998530
methyl 4-[[2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoate
CID 2854078
methyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 823415
N-(3-iodophenyl)-2-[4-[(3-iodophenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 3092324
N-(3-hydroxyphenyl)-2-(4-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 17358826
methyl 3-[5-[(4-aminobenzoyl)amino]-1,3-dioxoisoindol-2-yl]benzoate
CID 23850036
N,2-bis(4-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 1079613
2-(4-anilinophenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 5214128

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[[2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid (CID 5009646) is 3-[[2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid is COC(=O)c1ccc(N2C(=O)c3ccc(C(=O)Nc4cccc(C(=O)O)c4)cc3C2=O)cc1.
What is the InChIKey of 3-[[2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
The InChIKey is KVYOZWJFHIHLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O7/c1-33-24(32)13-5-8-17(9-6-13)26-21(28)18-10-7-14(12-19(18)22(26)29)20(27)25-16-4-2-3-15(11-16)23(30)31/h2-12H,1H3,(H,25,27)(H,30,31).
What are the key properties of 3-[[2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
3-[[2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid has a molecular weight of 444.40 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid is sourced from PubChem (CID 5009646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).