ethyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxymethyl]-4-phenylquinoline-3-carboxylate

C29H24N2O5 — CID 11662996

IUPACethyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxymethyl]-4-phenylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(COCCN2C(=O)c3ccccc3C2=O)nc2ccccc2c1-c1ccccc1
InChIInChI=1S/C29H24N2O5/c1-2-36-29(34)26-24(18-35-17-16-31-27(32)20-12-6-7-13-21(20)28(31)33)30-23-15-9-8-14-22(23)25(26)19-10-4-3-5-11-19/h3-15H,2,16-18H2,1H3
InChIKeyDRNQQGOTSHAISL-UHFFFAOYSA-N
MW480.52 g/mol
LogP4.89
Rot. Bonds8

About ethyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxymethyl]-4-phenylquinoline-3-carboxylate

ethyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxymethyl]-4-phenylquinoline-3-carboxylate (PubChem CID 11662996) has the molecular formula C29H24N2O5 and a molecular weight of 480.52 g/mol. Its IUPAC name is ethyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxymethyl]-4-phenylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxymethyl]-4-phenylquinoline-3-carboxylate
PubChem CID11662996
Molecular FormulaC29H24N2O5
Molecular Weight480.52 g/mol
Exact Mass480.17
IUPAC Nameethyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxymethyl]-4-phenylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(COCCN2C(=O)c3ccccc3C2=O)nc2ccccc2c1-c1ccccc1
InChIInChI=1S/C29H24N2O5/c1-2-36-29(34)26-24(18-35-17-16-31-27(32)20-12-6-7-13-21(20)28(31)33)30-23-15-9-8-14-22(23)25(26)19-10-4-3-5-11-19/h3-15H,2,16-18H2,1H3
InChIKeyDRNQQGOTSHAISL-UHFFFAOYSA-N
XLogP4.89
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-chloro-4-phenylquinoline-3-carboxylate
CID 15669479
ethyl 2-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-phenylquinoline-3-carboxylate
CID 26921692
ethyl 4-(4-fluorophenyl)-2-methylquinoline-3-carboxylate
CID 11594733
2-O-[2-(1,3-dioxoisoindol-2-yl)ethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2691155
ethyl 7-bromo-4-phenyl-2-propylquinoline-3-carboxylate
CID 167448651
2-(1,3-dioxoisoindol-2-yl)ethyl 2,3,4,5,6-pentamethylbenzoate
CID 7235473
2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2469012
diethyl 1-(4-bromophenyl)-4-phenylnaphthalene-2,3-dicarboxylate
CID 135018432
ethyl 1-methyl-2,4-diphenylpyrrole-3-carboxylate
CID 10852115
methyl 2-[(6-methylpyridine-3-carbonyl)oxymethyl]-4-phenylquinoline-3-carboxylate
CID 46538622
2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]isoindole-1,3-dione
CID 155179726
ethyl 4-(9-phenylacridin-2-yl)benzoate
CID 132505000

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxymethyl]-4-phenylquinoline-3-carboxylate?
The IUPAC name of ethyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxymethyl]-4-phenylquinoline-3-carboxylate (CID 11662996) is ethyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxymethyl]-4-phenylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxymethyl]-4-phenylquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxymethyl]-4-phenylquinoline-3-carboxylate is CCOC(=O)c1c(COCCN2C(=O)c3ccccc3C2=O)nc2ccccc2c1-c1ccccc1.
What is the InChIKey of ethyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxymethyl]-4-phenylquinoline-3-carboxylate?
The InChIKey is DRNQQGOTSHAISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O5/c1-2-36-29(34)26-24(18-35-17-16-31-27(32)20-12-6-7-13-21(20)28(31)33)30-23-15-9-8-14-22(23)25(26)19-10-4-3-5-11-19/h3-15H,2,16-18H2,1H3.
What are the key properties of ethyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxymethyl]-4-phenylquinoline-3-carboxylate?
ethyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxymethyl]-4-phenylquinoline-3-carboxylate has a molecular weight of 480.52 g/mol, XLogP of 4.89, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxymethyl]-4-phenylquinoline-3-carboxylate is sourced from PubChem (CID 11662996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).