ethyl 7-chloro-4-oxo-1-prop-2-enylquinoline-3-carboxylate

C15H14ClNO3 — CID 141359590

IUPACethyl 7-chloro-4-oxo-1-prop-2-enylquinoline-3-carboxylate
SMILESC=CCn1cc(C(=O)OCC)c(=O)c2ccc(Cl)cc21
InChIInChI=1S/C15H14ClNO3/c1-3-7-17-9-12(15(19)20-4-2)14(18)11-6-5-10(16)8-13(11)17/h3,5-6,8-9H,1,4,7H2,2H3
InChIKeyWNDXCKLBRARJFA-UHFFFAOYSA-N
MW291.73 g/mol
LogP3.02
Rot. Bonds4

About ethyl 7-chloro-4-oxo-1-prop-2-enylquinoline-3-carboxylate

ethyl 7-chloro-4-oxo-1-prop-2-enylquinoline-3-carboxylate (PubChem CID 141359590) has the molecular formula C15H14ClNO3 and a molecular weight of 291.73 g/mol. Its IUPAC name is ethyl 7-chloro-4-oxo-1-prop-2-enylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-4-oxo-1-prop-2-enylquinoline-3-carboxylate
PubChem CID141359590
Molecular FormulaC15H14ClNO3
Molecular Weight291.73 g/mol
Exact Mass291.07
IUPAC Nameethyl 7-chloro-4-oxo-1-prop-2-enylquinoline-3-carboxylate
SMILESC=CCn1cc(C(=O)OCC)c(=O)c2ccc(Cl)cc21
InChIInChI=1S/C15H14ClNO3/c1-3-7-17-9-12(15(19)20-4-2)14(18)11-6-5-10(16)8-13(11)17/h3,5-6,8-9H,1,4,7H2,2H3
InChIKeyWNDXCKLBRARJFA-UHFFFAOYSA-N
XLogP3.02
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.73
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 7-chloro-4-oxo-1-prop-2-enylquinoline-3-carboxylate?
The IUPAC name of ethyl 7-chloro-4-oxo-1-prop-2-enylquinoline-3-carboxylate (CID 141359590) is ethyl 7-chloro-4-oxo-1-prop-2-enylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-chloro-4-oxo-1-prop-2-enylquinoline-3-carboxylate?
The canonical SMILES for ethyl 7-chloro-4-oxo-1-prop-2-enylquinoline-3-carboxylate is C=CCn1cc(C(=O)OCC)c(=O)c2ccc(Cl)cc21.
What is the InChIKey of ethyl 7-chloro-4-oxo-1-prop-2-enylquinoline-3-carboxylate?
The InChIKey is WNDXCKLBRARJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO3/c1-3-7-17-9-12(15(19)20-4-2)14(18)11-6-5-10(16)8-13(11)17/h3,5-6,8-9H,1,4,7H2,2H3.
What are the key properties of ethyl 7-chloro-4-oxo-1-prop-2-enylquinoline-3-carboxylate?
ethyl 7-chloro-4-oxo-1-prop-2-enylquinoline-3-carboxylate has a molecular weight of 291.73 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-4-oxo-1-prop-2-enylquinoline-3-carboxylate is sourced from PubChem (CID 141359590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).