ethyl 4-butyl-6-chloro-2-oxo-1H-quinoline-3-carboxylate

C16H18ClNO3 — CID 15959221

IUPACethyl 4-butyl-6-chloro-2-oxo-1H-quinoline-3-carboxylate
SMILESCCCCc1c(C(=O)OCC)c(=O)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C16H18ClNO3/c1-3-5-6-11-12-9-10(17)7-8-13(12)18-15(19)14(11)16(20)21-4-2/h7-9H,3-6H2,1-2H3,(H,18,19)
InChIKeyCDADDBCVJOELAL-UHFFFAOYSA-N
MW307.78 g/mol
LogP3.70
Rot. Bonds5

About ethyl 4-butyl-6-chloro-2-oxo-1H-quinoline-3-carboxylate

ethyl 4-butyl-6-chloro-2-oxo-1H-quinoline-3-carboxylate (PubChem CID 15959221) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is ethyl 4-butyl-6-chloro-2-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-butyl-6-chloro-2-oxo-1H-quinoline-3-carboxylate
PubChem CID15959221
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Nameethyl 4-butyl-6-chloro-2-oxo-1H-quinoline-3-carboxylate
SMILESCCCCc1c(C(=O)OCC)c(=O)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C16H18ClNO3/c1-3-5-6-11-12-9-10(17)7-8-13(12)18-15(19)14(11)16(20)21-4-2/h7-9H,3-6H2,1-2H3,(H,18,19)
InChIKeyCDADDBCVJOELAL-UHFFFAOYSA-N
XLogP3.70
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-butyl-6-chloro-2-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 4-butyl-6-chloro-2-oxo-1H-quinoline-3-carboxylate (CID 15959221) is ethyl 4-butyl-6-chloro-2-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-butyl-6-chloro-2-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-butyl-6-chloro-2-oxo-1H-quinoline-3-carboxylate is CCCCc1c(C(=O)OCC)c(=O)[nH]c2ccc(Cl)cc12.
What is the InChIKey of ethyl 4-butyl-6-chloro-2-oxo-1H-quinoline-3-carboxylate?
The InChIKey is CDADDBCVJOELAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO3/c1-3-5-6-11-12-9-10(17)7-8-13(12)18-15(19)14(11)16(20)21-4-2/h7-9H,3-6H2,1-2H3,(H,18,19).
What are the key properties of ethyl 4-butyl-6-chloro-2-oxo-1H-quinoline-3-carboxylate?
ethyl 4-butyl-6-chloro-2-oxo-1H-quinoline-3-carboxylate has a molecular weight of 307.78 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-butyl-6-chloro-2-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 15959221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).