ethyl 1-(3-methylbutyl)-4-oxoquinoline-3-carboxylate

C17H21NO3 — CID 11580110

IUPACethyl 1-(3-methylbutyl)-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CCC(C)C)c2ccccc2c1=O
InChIInChI=1S/C17H21NO3/c1-4-21-17(20)14-11-18(10-9-12(2)3)15-8-6-5-7-13(15)16(14)19/h5-8,11-12H,4,9-10H2,1-3H3
InChIKeyIFLUHJFAWFLWEC-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.22
Rot. Bonds5

About ethyl 1-(3-methylbutyl)-4-oxoquinoline-3-carboxylate

ethyl 1-(3-methylbutyl)-4-oxoquinoline-3-carboxylate (PubChem CID 11580110) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is ethyl 1-(3-methylbutyl)-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-methylbutyl)-4-oxoquinoline-3-carboxylate
PubChem CID11580110
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Nameethyl 1-(3-methylbutyl)-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CCC(C)C)c2ccccc2c1=O
InChIInChI=1S/C17H21NO3/c1-4-21-17(20)14-11-18(10-9-12(2)3)15-8-6-5-7-13(15)16(14)19/h5-8,11-12H,4,9-10H2,1-3H3
InChIKeyIFLUHJFAWFLWEC-UHFFFAOYSA-N
XLogP3.22
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-methylbutyl)-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-(3-methylbutyl)-4-oxoquinoline-3-carboxylate (CID 11580110) is ethyl 1-(3-methylbutyl)-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-methylbutyl)-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-(3-methylbutyl)-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(CCC(C)C)c2ccccc2c1=O.
What is the InChIKey of ethyl 1-(3-methylbutyl)-4-oxoquinoline-3-carboxylate?
The InChIKey is IFLUHJFAWFLWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-4-21-17(20)14-11-18(10-9-12(2)3)15-8-6-5-7-13(15)16(14)19/h5-8,11-12H,4,9-10H2,1-3H3.
What are the key properties of ethyl 1-(3-methylbutyl)-4-oxoquinoline-3-carboxylate?
ethyl 1-(3-methylbutyl)-4-oxoquinoline-3-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-methylbutyl)-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 11580110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).