4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrol-3-yl]amino]benzoic acid

C21H20N2O6 — CID 16647957

IUPAC4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrol-3-yl]amino]benzoic acid
SMILESCOc1ccc(CCN2C(=O)C=C(Nc3ccc(C(=O)O)cc3)C2=O)cc1OC
InChIInChI=1S/C21H20N2O6/c1-28-17-8-3-13(11-18(17)29-2)9-10-23-19(24)12-16(20(23)25)22-15-6-4-14(5-7-15)21(26)27/h3-8,11-12,22H,9-10H2,1-2H3,(H,26,27)
InChIKeyYOPCKKQLFYTUJD-UHFFFAOYSA-N
MW396.40 g/mol
LogP2.31
Rot. Bonds8

About 4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrol-3-yl]amino]benzoic acid

4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrol-3-yl]amino]benzoic acid (PubChem CID 16647957) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is 4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrol-3-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrol-3-yl]amino]benzoic acid
PubChem CID16647957
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Name4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrol-3-yl]amino]benzoic acid
SMILESCOc1ccc(CCN2C(=O)C=C(Nc3ccc(C(=O)O)cc3)C2=O)cc1OC
InChIInChI=1S/C21H20N2O6/c1-28-17-8-3-13(11-18(17)29-2)9-10-23-19(24)12-16(20(23)25)22-15-6-4-14(5-7-15)21(26)27/h3-8,11-12,22H,9-10H2,1-2H3,(H,26,27)
InChIKeyYOPCKKQLFYTUJD-UHFFFAOYSA-N
XLogP2.31
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.31
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

methyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168555977
4-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]benzoic acid
CID 108891296
4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]benzoic acid
CID 2738551
2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 29139498
4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]benzoic acid
CID 3713118
4-[[6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113192901
(3R,4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroxypyrrolidine-2,5-dione
CID 10870149
4-[[(6S)-2-(4-chlorophenyl)imino-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 98094425
3-[[2-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carbonyl]amino]-2-methylbenzoic acid
CID 17341663
4-[[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]methyl]benzoic acid
CID 108891353
1-(2-hydroxyethyl)-3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrole-2,5-dione
CID 168556698
4-[[(3,4-dimethoxyphenyl)methyl-[(4-methylphenyl)carbamothioyl]amino]methyl]benzoic acid
CID 3335152

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrol-3-yl]amino]benzoic acid?
The IUPAC name of 4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrol-3-yl]amino]benzoic acid (CID 16647957) is 4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrol-3-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrol-3-yl]amino]benzoic acid?
The canonical SMILES for 4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrol-3-yl]amino]benzoic acid is COc1ccc(CCN2C(=O)C=C(Nc3ccc(C(=O)O)cc3)C2=O)cc1OC.
What is the InChIKey of 4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrol-3-yl]amino]benzoic acid?
The InChIKey is YOPCKKQLFYTUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-28-17-8-3-13(11-18(17)29-2)9-10-23-19(24)12-16(20(23)25)22-15-6-4-14(5-7-15)21(26)27/h3-8,11-12,22H,9-10H2,1-2H3,(H,26,27).
What are the key properties of 4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrol-3-yl]amino]benzoic acid?
4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrol-3-yl]amino]benzoic acid has a molecular weight of 396.40 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrol-3-yl]amino]benzoic acid is sourced from PubChem (CID 16647957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).