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

C29H22N2O5 — CID 1332474

IUPAC[2-(4-ethylphenyl)-2-oxoethyl] 3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate
SMILESCCc1ccc(C(=O)COC(=O)c2cccc(N3C(=O)c4c(C)nc5ccccc5c4C3=O)c2)cc1
InChIInChI=1S/C29H22N2O5/c1-3-18-11-13-19(14-12-18)24(32)16-36-29(35)20-7-6-8-21(15-20)31-27(33)25-17(2)30-23-10-5-4-9-22(23)26(25)28(31)34/h4-15H,3,16H2,1-2H3
InChIKeyKTIPVKUYIZLDGR-UHFFFAOYSA-N
MW478.50 g/mol
LogP4.95
Rot. Bonds6

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

[2-(4-ethylphenyl)-2-oxoethyl] 3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate (PubChem CID 1332474) has the molecular formula C29H22N2O5 and a molecular weight of 478.50 g/mol. Its IUPAC name is [2-(4-ethylphenyl)-2-oxoethyl] 3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate.

Molecular Properties

Compound Name[2-(4-ethylphenyl)-2-oxoethyl] 3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate
PubChem CID1332474
Molecular FormulaC29H22N2O5
Molecular Weight478.50 g/mol
Exact Mass478.15
IUPAC Name[2-(4-ethylphenyl)-2-oxoethyl] 3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate
SMILESCCc1ccc(C(=O)COC(=O)c2cccc(N3C(=O)c4c(C)nc5ccccc5c4C3=O)c2)cc1
InChIInChI=1S/C29H22N2O5/c1-3-18-11-13-19(14-12-18)24(32)16-36-29(35)20-7-6-8-21(15-20)31-27(33)25-17(2)30-23-10-5-4-9-22(23)26(25)28(31)34/h4-15H,3,16H2,1-2H3
InChIKeyKTIPVKUYIZLDGR-UHFFFAOYSA-N
XLogP4.95
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 54.95
H-Bond Donors ≤ 50
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-(4-ethylphenyl)-2-oxoethyl] 3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate?
The IUPAC name of [2-(4-ethylphenyl)-2-oxoethyl] 3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate (CID 1332474) is [2-(4-ethylphenyl)-2-oxoethyl] 3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate.
What is the SMILES notation for [2-(4-ethylphenyl)-2-oxoethyl] 3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate?
The canonical SMILES for [2-(4-ethylphenyl)-2-oxoethyl] 3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate is CCc1ccc(C(=O)COC(=O)c2cccc(N3C(=O)c4c(C)nc5ccccc5c4C3=O)c2)cc1.
What is the InChIKey of [2-(4-ethylphenyl)-2-oxoethyl] 3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate?
The InChIKey is KTIPVKUYIZLDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N2O5/c1-3-18-11-13-19(14-12-18)24(32)16-36-29(35)20-7-6-8-21(15-20)31-27(33)25-17(2)30-23-10-5-4-9-22(23)26(25)28(31)34/h4-15H,3,16H2,1-2H3.
What are the key properties of [2-(4-ethylphenyl)-2-oxoethyl] 3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate?
[2-(4-ethylphenyl)-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 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylphenyl)-2-oxoethyl] 3-(4-methyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)benzoate is sourced from PubChem (CID 1332474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).