ethyl 4-chloro-3-[(Z)-3-chlorobut-2-enyl]-2-methylquinoline-6-carboxylate

C17H17Cl2NO2 — CID 826095

IUPACethyl 4-chloro-3-[(Z)-3-chlorobut-2-enyl]-2-methylquinoline-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(C)c(C/C=C(/C)Cl)c(Cl)c2c1
InChIInChI=1S/C17H17Cl2NO2/c1-4-22-17(21)12-6-8-15-14(9-12)16(19)13(11(3)20-15)7-5-10(2)18/h5-6,8-9H,4,7H2,1-3H3/b10-5-
InChIKeyYCPPVOWFLAYTJA-YHYXMXQVSA-N
MW338.23 g/mol
LogP5.06
Rot. Bonds4

About ethyl 4-chloro-3-[(Z)-3-chlorobut-2-enyl]-2-methylquinoline-6-carboxylate

ethyl 4-chloro-3-[(Z)-3-chlorobut-2-enyl]-2-methylquinoline-6-carboxylate (PubChem CID 826095) has the molecular formula C17H17Cl2NO2 and a molecular weight of 338.23 g/mol. Its IUPAC name is ethyl 4-chloro-3-[(Z)-3-chlorobut-2-enyl]-2-methylquinoline-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-3-[(Z)-3-chlorobut-2-enyl]-2-methylquinoline-6-carboxylate
PubChem CID826095
Molecular FormulaC17H17Cl2NO2
Molecular Weight338.23 g/mol
Exact Mass337.06
IUPAC Nameethyl 4-chloro-3-[(Z)-3-chlorobut-2-enyl]-2-methylquinoline-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(C)c(C/C=C(/C)Cl)c(Cl)c2c1
InChIInChI=1S/C17H17Cl2NO2/c1-4-22-17(21)12-6-8-15-14(9-12)16(19)13(11(3)20-15)7-5-10(2)18/h5-6,8-9H,4,7H2,1-3H3/b10-5-
InChIKeyYCPPVOWFLAYTJA-YHYXMXQVSA-N
XLogP5.06
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.23
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 4-chloro-3-[(Z)-3-chlorobut-2-enyl]-2-methylquinoline-6-carboxylate with MolForge

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Related Compounds

ethyl 3-benzyl-2,4-dichloroquinoline-6-carboxylate
CID 90101722
4-chloro-3-ethyl-2-methylquinoline-6-carboxylic acid
CID 768486
ethyl 4-methoxy-2-methylquinoline-6-carboxylate
CID 23877743
3-butyl-4-chloro-2-methylquinoline-6-carboxylic acid
CID 3117143
4-chloro-3-ethyl-N,2-dimethylquinoline-6-carboxamide
CID 59810771
ethyl 4-(4-chloroanilino)-2-methylquinoline-6-carboxylate;hydrochloride
CID 2919127
ethyl 2-ethylquinoline-6-carboxylate
CID 142697026
ethyl 2-chloroquinoline-7-carboxylate
CID 72942632
ethyl 1,4-dichloroisoquinoline-7-carboxylate
CID 18698389
ethyl 2-chloro-3H-benzimidazole-5-carboxylate
CID 24799637
ethyl 4-(3-acetylanilino)-2-methylquinoline-6-carboxylate;hydrochloride
CID 2917853
ethyl 4-[(4-tert-butylbenzoyl)amino]-2-methylquinoline-6-carboxylate
CID 17016302

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-3-[(Z)-3-chlorobut-2-enyl]-2-methylquinoline-6-carboxylate?
The IUPAC name of ethyl 4-chloro-3-[(Z)-3-chlorobut-2-enyl]-2-methylquinoline-6-carboxylate (CID 826095) is ethyl 4-chloro-3-[(Z)-3-chlorobut-2-enyl]-2-methylquinoline-6-carboxylate.
What is the SMILES notation for ethyl 4-chloro-3-[(Z)-3-chlorobut-2-enyl]-2-methylquinoline-6-carboxylate?
The canonical SMILES for ethyl 4-chloro-3-[(Z)-3-chlorobut-2-enyl]-2-methylquinoline-6-carboxylate is CCOC(=O)c1ccc2nc(C)c(C/C=C(/C)Cl)c(Cl)c2c1.
What is the InChIKey of ethyl 4-chloro-3-[(Z)-3-chlorobut-2-enyl]-2-methylquinoline-6-carboxylate?
The InChIKey is YCPPVOWFLAYTJA-YHYXMXQVSA-N. The full InChI is InChI=1S/C17H17Cl2NO2/c1-4-22-17(21)12-6-8-15-14(9-12)16(19)13(11(3)20-15)7-5-10(2)18/h5-6,8-9H,4,7H2,1-3H3/b10-5-.
What are the key properties of ethyl 4-chloro-3-[(Z)-3-chlorobut-2-enyl]-2-methylquinoline-6-carboxylate?
ethyl 4-chloro-3-[(Z)-3-chlorobut-2-enyl]-2-methylquinoline-6-carboxylate has a molecular weight of 338.23 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-3-[(Z)-3-chlorobut-2-enyl]-2-methylquinoline-6-carboxylate is sourced from PubChem (CID 826095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).