prop-2-enyl 1-butyl-7-chloro-4-hydroxy-2-oxoquinoline-3-carboxylate

C17H18ClNO4 — CID 54734212

IUPACprop-2-enyl 1-butyl-7-chloro-4-hydroxy-2-oxoquinoline-3-carboxylate
SMILESC=CCOC(=O)c1c(O)c2ccc(Cl)cc2n(CCCC)c1=O
InChIInChI=1S/C17H18ClNO4/c1-3-5-8-19-13-10-11(18)6-7-12(13)15(20)14(16(19)21)17(22)23-9-4-2/h4,6-7,10,20H,2-3,5,8-9H2,1H3
InChIKeyZJTWVCKEOOMIKV-UHFFFAOYSA-N
MW335.79 g/mol
LogP3.50
Rot. Bonds6

About prop-2-enyl 1-butyl-7-chloro-4-hydroxy-2-oxoquinoline-3-carboxylate

prop-2-enyl 1-butyl-7-chloro-4-hydroxy-2-oxoquinoline-3-carboxylate (PubChem CID 54734212) has the molecular formula C17H18ClNO4 and a molecular weight of 335.79 g/mol. Its IUPAC name is prop-2-enyl 1-butyl-7-chloro-4-hydroxy-2-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 1-butyl-7-chloro-4-hydroxy-2-oxoquinoline-3-carboxylate
PubChem CID54734212
Molecular FormulaC17H18ClNO4
Molecular Weight335.79 g/mol
Exact Mass335.09
IUPAC Nameprop-2-enyl 1-butyl-7-chloro-4-hydroxy-2-oxoquinoline-3-carboxylate
SMILESC=CCOC(=O)c1c(O)c2ccc(Cl)cc2n(CCCC)c1=O
InChIInChI=1S/C17H18ClNO4/c1-3-5-8-19-13-10-11(18)6-7-12(13)15(20)14(16(19)21)17(22)23-9-4-2/h4,6-7,10,20H,2-3,5,8-9H2,1H3
InChIKeyZJTWVCKEOOMIKV-UHFFFAOYSA-N
XLogP3.50
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 1-butyl-7-chloro-4-hydroxy-2-oxoquinoline-3-carboxylate?
The IUPAC name of prop-2-enyl 1-butyl-7-chloro-4-hydroxy-2-oxoquinoline-3-carboxylate (CID 54734212) is prop-2-enyl 1-butyl-7-chloro-4-hydroxy-2-oxoquinoline-3-carboxylate.
What is the SMILES notation for prop-2-enyl 1-butyl-7-chloro-4-hydroxy-2-oxoquinoline-3-carboxylate?
The canonical SMILES for prop-2-enyl 1-butyl-7-chloro-4-hydroxy-2-oxoquinoline-3-carboxylate is C=CCOC(=O)c1c(O)c2ccc(Cl)cc2n(CCCC)c1=O.
What is the InChIKey of prop-2-enyl 1-butyl-7-chloro-4-hydroxy-2-oxoquinoline-3-carboxylate?
The InChIKey is ZJTWVCKEOOMIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO4/c1-3-5-8-19-13-10-11(18)6-7-12(13)15(20)14(16(19)21)17(22)23-9-4-2/h4,6-7,10,20H,2-3,5,8-9H2,1H3.
What are the key properties of prop-2-enyl 1-butyl-7-chloro-4-hydroxy-2-oxoquinoline-3-carboxylate?
prop-2-enyl 1-butyl-7-chloro-4-hydroxy-2-oxoquinoline-3-carboxylate has a molecular weight of 335.79 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 1-butyl-7-chloro-4-hydroxy-2-oxoquinoline-3-carboxylate is sourced from PubChem (CID 54734212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).