ethyl 1-butyl-7-chloro-4-oxoquinoline-3-carboxylate

C16H18ClNO3 — CID 141359582

IUPACethyl 1-butyl-7-chloro-4-oxoquinoline-3-carboxylate
SMILESCCCCn1cc(C(=O)OCC)c(=O)c2ccc(Cl)cc21
InChIInChI=1S/C16H18ClNO3/c1-3-5-8-18-10-13(16(20)21-4-2)15(19)12-7-6-11(17)9-14(12)18/h6-7,9-10H,3-5,8H2,1-2H3
InChIKeyQSPVGHGFXOGZSU-UHFFFAOYSA-N
MW307.78 g/mol
LogP3.63
Rot. Bonds5

About ethyl 1-butyl-7-chloro-4-oxoquinoline-3-carboxylate

ethyl 1-butyl-7-chloro-4-oxoquinoline-3-carboxylate (PubChem CID 141359582) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is ethyl 1-butyl-7-chloro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-butyl-7-chloro-4-oxoquinoline-3-carboxylate
PubChem CID141359582
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Nameethyl 1-butyl-7-chloro-4-oxoquinoline-3-carboxylate
SMILESCCCCn1cc(C(=O)OCC)c(=O)c2ccc(Cl)cc21
InChIInChI=1S/C16H18ClNO3/c1-3-5-8-18-10-13(16(20)21-4-2)15(19)12-7-6-11(17)9-14(12)18/h6-7,9-10H,3-5,8H2,1-2H3
InChIKeyQSPVGHGFXOGZSU-UHFFFAOYSA-N
XLogP3.63
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-butyl-7-chloro-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-butyl-7-chloro-4-oxoquinoline-3-carboxylate (CID 141359582) is ethyl 1-butyl-7-chloro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-butyl-7-chloro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-butyl-7-chloro-4-oxoquinoline-3-carboxylate is CCCCn1cc(C(=O)OCC)c(=O)c2ccc(Cl)cc21.
What is the InChIKey of ethyl 1-butyl-7-chloro-4-oxoquinoline-3-carboxylate?
The InChIKey is QSPVGHGFXOGZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO3/c1-3-5-8-18-10-13(16(20)21-4-2)15(19)12-7-6-11(17)9-14(12)18/h6-7,9-10H,3-5,8H2,1-2H3.
What are the key properties of ethyl 1-butyl-7-chloro-4-oxoquinoline-3-carboxylate?
ethyl 1-butyl-7-chloro-4-oxoquinoline-3-carboxylate has a molecular weight of 307.78 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-butyl-7-chloro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 141359582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).