ethyl 1-but-2-ynyl-5,7-dichloro-4-oxoquinoline-3-carboxylate

C16H13Cl2NO3 — CID 163353217

IUPACethyl 1-but-2-ynyl-5,7-dichloro-4-oxoquinoline-3-carboxylate
SMILESCC#CCn1cc(C(=O)OCC)c(=O)c2c(Cl)cc(Cl)cc21
InChIInChI=1S/C16H13Cl2NO3/c1-3-5-6-19-9-11(16(21)22-4-2)15(20)14-12(18)7-10(17)8-13(14)19/h7-9H,4,6H2,1-2H3
InChIKeyHQIWILSTPBTYHU-UHFFFAOYSA-N
MW338.19 g/mol
LogP3.51
Rot. Bonds3

About ethyl 1-but-2-ynyl-5,7-dichloro-4-oxoquinoline-3-carboxylate

ethyl 1-but-2-ynyl-5,7-dichloro-4-oxoquinoline-3-carboxylate (PubChem CID 163353217) has the molecular formula C16H13Cl2NO3 and a molecular weight of 338.19 g/mol. Its IUPAC name is ethyl 1-but-2-ynyl-5,7-dichloro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-but-2-ynyl-5,7-dichloro-4-oxoquinoline-3-carboxylate
PubChem CID163353217
Molecular FormulaC16H13Cl2NO3
Molecular Weight338.19 g/mol
Exact Mass337.03
IUPAC Nameethyl 1-but-2-ynyl-5,7-dichloro-4-oxoquinoline-3-carboxylate
SMILESCC#CCn1cc(C(=O)OCC)c(=O)c2c(Cl)cc(Cl)cc21
InChIInChI=1S/C16H13Cl2NO3/c1-3-5-6-19-9-11(16(21)22-4-2)15(20)14-12(18)7-10(17)8-13(14)19/h7-9H,4,6H2,1-2H3
InChIKeyHQIWILSTPBTYHU-UHFFFAOYSA-N
XLogP3.51
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.19
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3,5-dichloro-2-methylbenzoate
CID 82883321
ethyl 5,6,7-trifluoro-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylate
CID 167361002
ethyl 6-chloro-7-cyano-1-ethyl-4-oxoquinoline-3-carboxylate
CID 15050577
ethyl 1-ethyl-5,6-dihydroxy-4-oxoquinoline-3-carboxylate
CID 86732826
ethyl 2-amino-3,5-dichlorobenzoate
CID 15087809
ethyl 6-chloro-4-oxo-1-prop-2-enylquinoline-3-carboxylate
CID 166001599
ethyl 2,4,6-trichlorobenzoate
CID 91733956
ethyl 3,5-dichloro-2-iodobenzoate
CID 75361260
ethyl 1-[(4-bromophenyl)methyl]-5-fluoro-4-oxoquinoline-3-carboxylate
CID 135072615
ethyl 4-chloro-1-(5-ethoxy-5-oxopentyl)-6-hydroxyindole-3-carboxylate
CID 70237722
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655
5,7-dichloro-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid
CID 82252234

Frequently Asked Questions

What is the IUPAC name of ethyl 1-but-2-ynyl-5,7-dichloro-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-but-2-ynyl-5,7-dichloro-4-oxoquinoline-3-carboxylate (CID 163353217) is ethyl 1-but-2-ynyl-5,7-dichloro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-but-2-ynyl-5,7-dichloro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-but-2-ynyl-5,7-dichloro-4-oxoquinoline-3-carboxylate is CC#CCn1cc(C(=O)OCC)c(=O)c2c(Cl)cc(Cl)cc21.
What is the InChIKey of ethyl 1-but-2-ynyl-5,7-dichloro-4-oxoquinoline-3-carboxylate?
The InChIKey is HQIWILSTPBTYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO3/c1-3-5-6-19-9-11(16(21)22-4-2)15(20)14-12(18)7-10(17)8-13(14)19/h7-9H,4,6H2,1-2H3.
What are the key properties of ethyl 1-but-2-ynyl-5,7-dichloro-4-oxoquinoline-3-carboxylate?
ethyl 1-but-2-ynyl-5,7-dichloro-4-oxoquinoline-3-carboxylate has a molecular weight of 338.19 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-but-2-ynyl-5,7-dichloro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 163353217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).