[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate

C29H22N2O5 — CID 1427725

IUPAC[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate
SMILESCc1ccc(C)c(C(=O)COC(=O)c2cccc(N3C(=O)c4c(C)nc5ccccc5c4C3=O)c2)c1
InChIInChI=1S/C29H22N2O5/c1-16-11-12-17(2)22(13-16)24(32)15-36-29(35)19-7-6-8-20(14-19)31-27(33)25-18(3)30-23-10-5-4-9-21(23)26(25)28(31)34/h4-14H,15H2,1-3H3
InChIKeyQZBNMYQHIACWOZ-UHFFFAOYSA-N
MW478.50 g/mol
LogP5.00
Rot. Bonds5

About [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate

[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate (PubChem CID 1427725) has the molecular formula C29H22N2O5 and a molecular weight of 478.50 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate.

Molecular Properties

Compound Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate
PubChem CID1427725
Molecular FormulaC29H22N2O5
Molecular Weight478.50 g/mol
Exact Mass478.15
IUPAC Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate
SMILESCc1ccc(C)c(C(=O)COC(=O)c2cccc(N3C(=O)c4c(C)nc5ccccc5c4C3=O)c2)c1
InChIInChI=1S/C29H22N2O5/c1-16-11-12-17(2)22(13-16)24(32)15-36-29(35)19-7-6-8-20(14-19)31-27(33)25-18(3)30-23-10-5-4-9-21(23)26(25)28(31)34/h4-14H,15H2,1-3H3
InChIKeyQZBNMYQHIACWOZ-UHFFFAOYSA-N
XLogP5.00
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.50
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-acetyloxyphenyl)-2-oxoethyl] 3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate
CID 126187138
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[3-[2-(2,5-dimethylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 23963966
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1109384
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(3-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 23856741
(2-oxo-2-thiophen-2-ylethyl) 4-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate
CID 1280572
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-naphthalen-1-yl-1,3-dioxoisoindole-5-carboxylate
CID 23850109
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 124716030
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98277287
[1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate
CID 3345396
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 23823827
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(4-phenylphenyl)quinoline-4-carboxylate
CID 3497845
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylbenzoate
CID 882281

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate?
The IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate (CID 1427725) is [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate.
What is the SMILES notation for [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate?
The canonical SMILES for [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate is Cc1ccc(C)c(C(=O)COC(=O)c2cccc(N3C(=O)c4c(C)nc5ccccc5c4C3=O)c2)c1.
What is the InChIKey of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate?
The InChIKey is QZBNMYQHIACWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N2O5/c1-16-11-12-17(2)22(13-16)24(32)15-36-29(35)19-7-6-8-20(14-19)31-27(33)25-18(3)30-23-10-5-4-9-21(23)26(25)28(31)34/h4-14H,15H2,1-3H3.
What are the key properties of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate?
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate has a molecular weight of 478.50 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate is sourced from PubChem (CID 1427725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).