methyl 2,5-dioxo-7-(4-propan-2-ylphenyl)-1,6,7,8-tetrahydroquinoline-3-carboxylate

C20H21NO4 — CID 17036302

IUPACmethyl 2,5-dioxo-7-(4-propan-2-ylphenyl)-1,6,7,8-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)c1cc2c([nH]c1=O)CC(c1ccc(C(C)C)cc1)CC2=O
InChIInChI=1S/C20H21NO4/c1-11(2)12-4-6-13(7-5-12)14-8-17-15(18(22)9-14)10-16(19(23)21-17)20(24)25-3/h4-7,10-11,14H,8-9H2,1-3H3,(H,21,23)
InChIKeyVWIGJJUUTHFESU-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.20
Rot. Bonds3

About methyl 2,5-dioxo-7-(4-propan-2-ylphenyl)-1,6,7,8-tetrahydroquinoline-3-carboxylate

methyl 2,5-dioxo-7-(4-propan-2-ylphenyl)-1,6,7,8-tetrahydroquinoline-3-carboxylate (PubChem CID 17036302) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is methyl 2,5-dioxo-7-(4-propan-2-ylphenyl)-1,6,7,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,5-dioxo-7-(4-propan-2-ylphenyl)-1,6,7,8-tetrahydroquinoline-3-carboxylate
PubChem CID17036302
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Namemethyl 2,5-dioxo-7-(4-propan-2-ylphenyl)-1,6,7,8-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)c1cc2c([nH]c1=O)CC(c1ccc(C(C)C)cc1)CC2=O
InChIInChI=1S/C20H21NO4/c1-11(2)12-4-6-13(7-5-12)14-8-17-15(18(22)9-14)10-16(19(23)21-17)20(24)25-3/h4-7,10-11,14H,8-9H2,1-3H3,(H,21,23)
InChIKeyVWIGJJUUTHFESU-UHFFFAOYSA-N
XLogP3.20
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2,5-dioxo-7-(4-propan-2-ylphenyl)-1,6,7,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of methyl 2,5-dioxo-7-(4-propan-2-ylphenyl)-1,6,7,8-tetrahydroquinoline-3-carboxylate (CID 17036302) is methyl 2,5-dioxo-7-(4-propan-2-ylphenyl)-1,6,7,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for methyl 2,5-dioxo-7-(4-propan-2-ylphenyl)-1,6,7,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for methyl 2,5-dioxo-7-(4-propan-2-ylphenyl)-1,6,7,8-tetrahydroquinoline-3-carboxylate is COC(=O)c1cc2c([nH]c1=O)CC(c1ccc(C(C)C)cc1)CC2=O.
What is the InChIKey of methyl 2,5-dioxo-7-(4-propan-2-ylphenyl)-1,6,7,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is VWIGJJUUTHFESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-11(2)12-4-6-13(7-5-12)14-8-17-15(18(22)9-14)10-16(19(23)21-17)20(24)25-3/h4-7,10-11,14H,8-9H2,1-3H3,(H,21,23).
What are the key properties of methyl 2,5-dioxo-7-(4-propan-2-ylphenyl)-1,6,7,8-tetrahydroquinoline-3-carboxylate?
methyl 2,5-dioxo-7-(4-propan-2-ylphenyl)-1,6,7,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 339.39 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-dioxo-7-(4-propan-2-ylphenyl)-1,6,7,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 17036302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).