ethyl 7,7-dimethyl-2,5-dioxo-1-phenyl-6,8-dihydroquinoline-3-carboxylate

C20H21NO4 — CID 2852445

IUPACethyl 7,7-dimethyl-2,5-dioxo-1-phenyl-6,8-dihydroquinoline-3-carboxylate
SMILESCCOC(=O)c1cc2c(n(-c3ccccc3)c1=O)CC(C)(C)CC2=O
InChIInChI=1S/C20H21NO4/c1-4-25-19(24)15-10-14-16(11-20(2,3)12-17(14)22)21(18(15)23)13-8-6-5-7-9-13/h5-10H,4,11-12H2,1-3H3
InChIKeyGMBCSPMZOCHMBO-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.17
Rot. Bonds3

About ethyl 7,7-dimethyl-2,5-dioxo-1-phenyl-6,8-dihydroquinoline-3-carboxylate

ethyl 7,7-dimethyl-2,5-dioxo-1-phenyl-6,8-dihydroquinoline-3-carboxylate (PubChem CID 2852445) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is ethyl 7,7-dimethyl-2,5-dioxo-1-phenyl-6,8-dihydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7,7-dimethyl-2,5-dioxo-1-phenyl-6,8-dihydroquinoline-3-carboxylate
PubChem CID2852445
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Nameethyl 7,7-dimethyl-2,5-dioxo-1-phenyl-6,8-dihydroquinoline-3-carboxylate
SMILESCCOC(=O)c1cc2c(n(-c3ccccc3)c1=O)CC(C)(C)CC2=O
InChIInChI=1S/C20H21NO4/c1-4-25-19(24)15-10-14-16(11-20(2,3)12-17(14)22)21(18(15)23)13-8-6-5-7-9-13/h5-10H,4,11-12H2,1-3H3
InChIKeyGMBCSPMZOCHMBO-UHFFFAOYSA-N
XLogP3.17
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 7,7-dimethyl-2,5-dioxo-1-phenyl-6,8-dihydroquinoline-3-carboxylate?
The IUPAC name of ethyl 7,7-dimethyl-2,5-dioxo-1-phenyl-6,8-dihydroquinoline-3-carboxylate (CID 2852445) is ethyl 7,7-dimethyl-2,5-dioxo-1-phenyl-6,8-dihydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 7,7-dimethyl-2,5-dioxo-1-phenyl-6,8-dihydroquinoline-3-carboxylate?
The canonical SMILES for ethyl 7,7-dimethyl-2,5-dioxo-1-phenyl-6,8-dihydroquinoline-3-carboxylate is CCOC(=O)c1cc2c(n(-c3ccccc3)c1=O)CC(C)(C)CC2=O.
What is the InChIKey of ethyl 7,7-dimethyl-2,5-dioxo-1-phenyl-6,8-dihydroquinoline-3-carboxylate?
The InChIKey is GMBCSPMZOCHMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-4-25-19(24)15-10-14-16(11-20(2,3)12-17(14)22)21(18(15)23)13-8-6-5-7-9-13/h5-10H,4,11-12H2,1-3H3.
What are the key properties of ethyl 7,7-dimethyl-2,5-dioxo-1-phenyl-6,8-dihydroquinoline-3-carboxylate?
ethyl 7,7-dimethyl-2,5-dioxo-1-phenyl-6,8-dihydroquinoline-3-carboxylate has a molecular weight of 339.39 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7,7-dimethyl-2,5-dioxo-1-phenyl-6,8-dihydroquinoline-3-carboxylate is sourced from PubChem (CID 2852445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).