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

C24H18N2O7 — CID 108753883

IUPAC4-hydroxy-3-[[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
SMILESCOc1ccc(CN2C(=O)c3ccc(C(=O)Nc4cc(C(=O)O)ccc4O)cc3C2=O)cc1
InChIInChI=1S/C24H18N2O7/c1-33-16-6-2-13(3-7-16)12-26-22(29)17-8-4-14(10-18(17)23(26)30)21(28)25-19-11-15(24(31)32)5-9-20(19)27/h2-11,27H,12H2,1H3,(H,25,28)(H,31,32)
InChIKeyHTKQFZWBHKZFQR-UHFFFAOYSA-N
MW446.42 g/mol
LogP3.15
Rot. Bonds6

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

4-hydroxy-3-[[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid (PubChem CID 108753883) has the molecular formula C24H18N2O7 and a molecular weight of 446.42 g/mol. Its IUPAC name is 4-hydroxy-3-[[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-hydroxy-3-[[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
PubChem CID108753883
Molecular FormulaC24H18N2O7
Molecular Weight446.42 g/mol
Exact Mass446.11
IUPAC Name4-hydroxy-3-[[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
SMILESCOc1ccc(CN2C(=O)c3ccc(C(=O)Nc4cc(C(=O)O)ccc4O)cc3C2=O)cc1
InChIInChI=1S/C24H18N2O7/c1-33-16-6-2-13(3-7-16)12-26-22(29)17-8-4-14(10-18(17)23(26)30)21(28)25-19-11-15(24(31)32)5-9-20(19)27/h2-11,27H,12H2,1H3,(H,25,28)(H,31,32)
InChIKeyHTKQFZWBHKZFQR-UHFFFAOYSA-N
XLogP3.15
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.42
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methoxyphenyl)methyl]-1,3-dioxo-N-pyridin-2-ylisoindole-5-carboxamide
CID 29129723
2-[(4-methoxyphenyl)methyl]-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 108760646
2-[(4-methoxyphenyl)methyl]-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 108751315
3-[(3,5-dimethoxybenzoyl)amino]-4-hydroxybenzoic acid
CID 108753869
2-[(4-methoxyphenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide
CID 69276968
2-benzyl-1,3-dioxoisoindole-5-carboxylic acid
CID 748193
ethyl 5-[[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carbonyl]amino]-1-methylpyrazole-4-carboxylate
CID 108761504
2-[(4-methoxyphenyl)methyl]-5-[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 23939601
2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]-5-chlorobenzoic acid
CID 155532441
N-(2,4-dimethoxyphenyl)-1,3-dioxo-2-propylisoindole-5-carboxamide
CID 17171775
2-benzyl-1,3-dioxo-N-(2-pyrrolidin-1-ylphenyl)isoindole-5-carboxamide
CID 55360543
N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxamide
CID 108760495

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
The IUPAC name of 4-hydroxy-3-[[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid (CID 108753883) is 4-hydroxy-3-[[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-hydroxy-3-[[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-hydroxy-3-[[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid is COc1ccc(CN2C(=O)c3ccc(C(=O)Nc4cc(C(=O)O)ccc4O)cc3C2=O)cc1.
What is the InChIKey of 4-hydroxy-3-[[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
The InChIKey is HTKQFZWBHKZFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O7/c1-33-16-6-2-13(3-7-16)12-26-22(29)17-8-4-14(10-18(17)23(26)30)21(28)25-19-11-15(24(31)32)5-9-20(19)27/h2-11,27H,12H2,1H3,(H,25,28)(H,31,32).
What are the key properties of 4-hydroxy-3-[[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid?
4-hydroxy-3-[[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid has a molecular weight of 446.42 g/mol, XLogP of 3.15, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid is sourced from PubChem (CID 108753883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).