3-[[2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carbonyl]amino]-2-methylbenzoic acid

C27H24N2O7 — CID 17341663

IUPAC3-[[2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carbonyl]amino]-2-methylbenzoic acid
SMILESCOc1ccc(CCN2C(=O)c3ccc(C(=O)Nc4cccc(C(=O)O)c4C)cc3C2=O)cc1OC
InChIInChI=1S/C27H24N2O7/c1-15-18(27(33)34)5-4-6-21(15)28-24(30)17-8-9-19-20(14-17)26(32)29(25(19)31)12-11-16-7-10-22(35-2)23(13-16)36-3/h4-10,13-14H,11-12H2,1-3H3,(H,28,30)(H,33,34)
InChIKeyPYTHVMJFNXUYRJ-UHFFFAOYSA-N
MW488.50 g/mol
LogP3.80
Rot. Bonds8

About 3-[[2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carbonyl]amino]-2-methylbenzoic acid

3-[[2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carbonyl]amino]-2-methylbenzoic acid (PubChem CID 17341663) has the molecular formula C27H24N2O7 and a molecular weight of 488.50 g/mol. Its IUPAC name is 3-[[2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carbonyl]amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[[2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carbonyl]amino]-2-methylbenzoic acid
PubChem CID17341663
Molecular FormulaC27H24N2O7
Molecular Weight488.50 g/mol
Exact Mass488.16
IUPAC Name3-[[2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carbonyl]amino]-2-methylbenzoic acid
SMILESCOc1ccc(CCN2C(=O)c3ccc(C(=O)Nc4cccc(C(=O)O)c4C)cc3C2=O)cc1OC
InChIInChI=1S/C27H24N2O7/c1-15-18(27(33)34)5-4-6-21(15)28-24(30)17-8-9-19-20(14-17)26(32)29(25(19)31)12-11-16-7-10-22(35-2)23(13-16)36-3/h4-10,13-14H,11-12H2,1-3H3,(H,28,30)(H,33,34)
InChIKeyPYTHVMJFNXUYRJ-UHFFFAOYSA-N
XLogP3.80
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 53.80
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

2-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-iodophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 17171639
2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 29139498
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide
CID 26826321
2-[[2-(2-hydroxyethyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 5221354
2-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 45494964
4-[2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carbonyl]piperazine-1-carbaldehyde
CID 29132287
N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide
CID 35385832
2-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoic acid
CID 921374
4,5-dimethoxy-2-[[2-[2-(oxan-4-yl)ethyl]-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 17342143
N-[2-(2-methoxyphenyl)ethyl]-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide
CID 26777955
N-(4-acetamidophenyl)-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide
CID 27648770
N-(2,4-dimethoxyphenyl)-1,3-dioxo-2-propylisoindole-5-carboxamide
CID 17171775

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carbonyl]amino]-2-methylbenzoic acid?
The IUPAC name of 3-[[2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carbonyl]amino]-2-methylbenzoic acid (CID 17341663) is 3-[[2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carbonyl]amino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[[2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carbonyl]amino]-2-methylbenzoic acid?
The canonical SMILES for 3-[[2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carbonyl]amino]-2-methylbenzoic acid is COc1ccc(CCN2C(=O)c3ccc(C(=O)Nc4cccc(C(=O)O)c4C)cc3C2=O)cc1OC.
What is the InChIKey of 3-[[2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carbonyl]amino]-2-methylbenzoic acid?
The InChIKey is PYTHVMJFNXUYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O7/c1-15-18(27(33)34)5-4-6-21(15)28-24(30)17-8-9-19-20(14-17)26(32)29(25(19)31)12-11-16-7-10-22(35-2)23(13-16)36-3/h4-10,13-14H,11-12H2,1-3H3,(H,28,30)(H,33,34).
What are the key properties of 3-[[2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carbonyl]amino]-2-methylbenzoic acid?
3-[[2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carbonyl]amino]-2-methylbenzoic acid has a molecular weight of 488.50 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carbonyl]amino]-2-methylbenzoic acid is sourced from PubChem (CID 17341663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).