2-[[2-(4-carboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-5-methoxybenzoic acid

C24H16N2O8 — CID 155542698

IUPAC2-[[2-(4-carboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-5-methoxybenzoic acid
SMILESCOc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(C(=O)O)cc2)C3=O)c(C(=O)O)c1
InChIInChI=1S/C24H16N2O8/c1-34-15-7-9-19(18(11-15)24(32)33)25-20(27)13-4-8-16-17(10-13)22(29)26(21(16)28)14-5-2-12(3-6-14)23(30)31/h2-11H,1H3,(H,25,27)(H,30,31)(H,32,33)
InChIKeyQHHYWNMPTHJEOT-UHFFFAOYSA-N
MW460.40 g/mol
LogP3.14
Rot. Bonds6

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

2-[[2-(4-carboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-5-methoxybenzoic acid (PubChem CID 155542698) has the molecular formula C24H16N2O8 and a molecular weight of 460.40 g/mol. Its IUPAC name is 2-[[2-(4-carboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-[[2-(4-carboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-5-methoxybenzoic acid
PubChem CID155542698
Molecular FormulaC24H16N2O8
Molecular Weight460.40 g/mol
Exact Mass460.09
IUPAC Name2-[[2-(4-carboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-5-methoxybenzoic acid
SMILESCOc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(C(=O)O)cc2)C3=O)c(C(=O)O)c1
InChIInChI=1S/C24H16N2O8/c1-34-15-7-9-19(18(11-15)24(32)33)25-20(27)13-4-8-16-17(10-13)22(29)26(21(16)28)14-5-2-12(3-6-14)23(30)31/h2-11H,1H3,(H,25,27)(H,30,31)(H,32,33)
InChIKeyQHHYWNMPTHJEOT-UHFFFAOYSA-N
XLogP3.14
TPSA150.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.40
LogP ≤ 53.14
H-Bond Donors ≤ 53
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-carboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-5-methoxybenzoic acid?
The IUPAC name of 2-[[2-(4-carboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-5-methoxybenzoic acid (CID 155542698) is 2-[[2-(4-carboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-5-methoxybenzoic acid.
What is the SMILES notation for 2-[[2-(4-carboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-5-methoxybenzoic acid?
The canonical SMILES for 2-[[2-(4-carboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-5-methoxybenzoic acid is COc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(C(=O)O)cc2)C3=O)c(C(=O)O)c1.
What is the InChIKey of 2-[[2-(4-carboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-5-methoxybenzoic acid?
The InChIKey is QHHYWNMPTHJEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O8/c1-34-15-7-9-19(18(11-15)24(32)33)25-20(27)13-4-8-16-17(10-13)22(29)26(21(16)28)14-5-2-12(3-6-14)23(30)31/h2-11H,1H3,(H,25,27)(H,30,31)(H,32,33).
What are the key properties of 2-[[2-(4-carboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-5-methoxybenzoic acid?
2-[[2-(4-carboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-5-methoxybenzoic acid has a molecular weight of 460.40 g/mol, XLogP of 3.14, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-carboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-5-methoxybenzoic acid is sourced from PubChem (CID 155542698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).