benzyl 2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C23H23NO4 — CID 2872524

IUPACbenzyl 2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccc(C)o2)C2=C(CCCC2=O)N1
InChIInChI=1S/C23H23NO4/c1-14-11-12-19(28-14)22-20(23(26)27-13-16-7-4-3-5-8-16)15(2)24-17-9-6-10-18(25)21(17)22/h3-5,7-8,11-12,22,24H,6,9-10,13H2,1-2H3
InChIKeyJIRWHLZNTWYTFG-UHFFFAOYSA-N
MW377.44 g/mol
LogP4.30
Rot. Bonds4

About benzyl 2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

benzyl 2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2872524) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is benzyl 2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namebenzyl 2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID2872524
Molecular FormulaC23H23NO4
Molecular Weight377.44 g/mol
Exact Mass377.16
IUPAC Namebenzyl 2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccc(C)o2)C2=C(CCCC2=O)N1
InChIInChI=1S/C23H23NO4/c1-14-11-12-19(28-14)22-20(23(26)27-13-16-7-4-3-5-8-16)15(2)24-17-9-6-10-18(25)21(17)22/h3-5,7-8,11-12,22,24H,6,9-10,13H2,1-2H3
InChIKeyJIRWHLZNTWYTFG-UHFFFAOYSA-N
XLogP4.30
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of benzyl 2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 2872524) is benzyl 2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for benzyl 2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for benzyl 2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2ccc(C)o2)C2=C(CCCC2=O)N1.
What is the InChIKey of benzyl 2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is JIRWHLZNTWYTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4/c1-14-11-12-19(28-14)22-20(23(26)27-13-16-7-4-3-5-8-16)15(2)24-17-9-6-10-18(25)21(17)22/h3-5,7-8,11-12,22,24H,6,9-10,13H2,1-2H3.
What are the key properties of benzyl 2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
benzyl 2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 377.44 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2872524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).