ethyl 4-chloro-2-methyl-3-prop-2-enylquinoline-6-carboxylate

C16H16ClNO2 — CID 744092

IUPACethyl 4-chloro-2-methyl-3-prop-2-enylquinoline-6-carboxylate
SMILESC=CCc1c(C)nc2ccc(C(=O)OCC)cc2c1Cl
InChIInChI=1S/C16H16ClNO2/c1-4-6-12-10(3)18-14-8-7-11(16(19)20-5-2)9-13(14)15(12)17/h4,7-9H,1,5-6H2,2-3H3
InChIKeyYVNADTKMSIXWJU-UHFFFAOYSA-N
MW289.76 g/mol
LogP4.10
Rot. Bonds4

About ethyl 4-chloro-2-methyl-3-prop-2-enylquinoline-6-carboxylate

ethyl 4-chloro-2-methyl-3-prop-2-enylquinoline-6-carboxylate (PubChem CID 744092) has the molecular formula C16H16ClNO2 and a molecular weight of 289.76 g/mol. Its IUPAC name is ethyl 4-chloro-2-methyl-3-prop-2-enylquinoline-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-2-methyl-3-prop-2-enylquinoline-6-carboxylate
PubChem CID744092
Molecular FormulaC16H16ClNO2
Molecular Weight289.76 g/mol
Exact Mass289.09
IUPAC Nameethyl 4-chloro-2-methyl-3-prop-2-enylquinoline-6-carboxylate
SMILESC=CCc1c(C)nc2ccc(C(=O)OCC)cc2c1Cl
InChIInChI=1S/C16H16ClNO2/c1-4-6-12-10(3)18-14-8-7-11(16(19)20-5-2)9-13(14)15(12)17/h4,7-9H,1,5-6H2,2-3H3
InChIKeyYVNADTKMSIXWJU-UHFFFAOYSA-N
XLogP4.10
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.76
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ethyl 4-chloro-2-methyl-3-prop-2-enylquinoline-6-carboxylate?
The IUPAC name of ethyl 4-chloro-2-methyl-3-prop-2-enylquinoline-6-carboxylate (CID 744092) is ethyl 4-chloro-2-methyl-3-prop-2-enylquinoline-6-carboxylate.
What is the SMILES notation for ethyl 4-chloro-2-methyl-3-prop-2-enylquinoline-6-carboxylate?
The canonical SMILES for ethyl 4-chloro-2-methyl-3-prop-2-enylquinoline-6-carboxylate is C=CCc1c(C)nc2ccc(C(=O)OCC)cc2c1Cl.
What is the InChIKey of ethyl 4-chloro-2-methyl-3-prop-2-enylquinoline-6-carboxylate?
The InChIKey is YVNADTKMSIXWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2/c1-4-6-12-10(3)18-14-8-7-11(16(19)20-5-2)9-13(14)15(12)17/h4,7-9H,1,5-6H2,2-3H3.
What are the key properties of ethyl 4-chloro-2-methyl-3-prop-2-enylquinoline-6-carboxylate?
ethyl 4-chloro-2-methyl-3-prop-2-enylquinoline-6-carboxylate has a molecular weight of 289.76 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-2-methyl-3-prop-2-enylquinoline-6-carboxylate is sourced from PubChem (CID 744092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).