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

C25H18N2O7 — CID 1230924

IUPAC2-[[2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
SMILESCCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)Nc4ccccc4C(=O)O)cc3C2=O)cc1
InChIInChI=1S/C25H18N2O7/c1-2-34-25(33)14-7-10-16(11-8-14)27-22(29)17-12-9-15(13-19(17)23(27)30)21(28)26-20-6-4-3-5-18(20)24(31)32/h3-13H,2H2,1H3,(H,26,28)(H,31,32)
InChIKeyFTWATXICDVIBPN-UHFFFAOYSA-N
MW458.43 g/mol
LogP3.61
Rot. Bonds6

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

2-[[2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid (PubChem CID 1230924) has the molecular formula C25H18N2O7 and a molecular weight of 458.43 g/mol. Its IUPAC name is 2-[[2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
PubChem CID1230924
Molecular FormulaC25H18N2O7
Molecular Weight458.43 g/mol
Exact Mass458.11
IUPAC Name2-[[2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
SMILESCCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)Nc4ccccc4C(=O)O)cc3C2=O)cc1
InChIInChI=1S/C25H18N2O7/c1-2-34-25(33)14-7-10-16(11-8-14)27-22(29)17-12-9-15(13-19(17)23(27)30)21(28)26-20-6-4-3-5-18(20)24(31)32/h3-13H,2H2,1H3,(H,26,28)(H,31,32)
InChIKeyFTWATXICDVIBPN-UHFFFAOYSA-N
XLogP3.61
TPSA130.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.43
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
The IUPAC name of 2-[[2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid (CID 1230924) is 2-[[2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid is CCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)Nc4ccccc4C(=O)O)cc3C2=O)cc1.
What is the InChIKey of 2-[[2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
The InChIKey is FTWATXICDVIBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O7/c1-2-34-25(33)14-7-10-16(11-8-14)27-22(29)17-12-9-15(13-19(17)23(27)30)21(28)26-20-6-4-3-5-18(20)24(31)32/h3-13H,2H2,1H3,(H,26,28)(H,31,32).
What are the key properties of 2-[[2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
2-[[2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid has a molecular weight of 458.43 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid is sourced from PubChem (CID 1230924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).