ethyl 3-(3,7-dichloroquinolin-8-yl)prop-2-enoate

C14H11Cl2NO2 — CID 86250782

IUPACethyl 3-(3,7-dichloroquinolin-8-yl)prop-2-enoate
SMILESCCOC(=O)C=Cc1c(Cl)ccc2cc(Cl)cnc12
InChIInChI=1S/C14H11Cl2NO2/c1-2-19-13(18)6-4-11-12(16)5-3-9-7-10(15)8-17-14(9)11/h3-8H,2H2,1H3
InChIKeyBJEMOESQFIZWNL-UHFFFAOYSA-N
MW296.15 g/mol
LogP4.12
Rot. Bonds3

About ethyl 3-(3,7-dichloroquinolin-8-yl)prop-2-enoate

ethyl 3-(3,7-dichloroquinolin-8-yl)prop-2-enoate (PubChem CID 86250782) has the molecular formula C14H11Cl2NO2 and a molecular weight of 296.15 g/mol. Its IUPAC name is ethyl 3-(3,7-dichloroquinolin-8-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(3,7-dichloroquinolin-8-yl)prop-2-enoate
PubChem CID86250782
Molecular FormulaC14H11Cl2NO2
Molecular Weight296.15 g/mol
Exact Mass295.02
IUPAC Nameethyl 3-(3,7-dichloroquinolin-8-yl)prop-2-enoate
SMILESCCOC(=O)C=Cc1c(Cl)ccc2cc(Cl)cnc12
InChIInChI=1S/C14H11Cl2NO2/c1-2-19-13(18)6-4-11-12(16)5-3-9-7-10(15)8-17-14(9)11/h3-8H,2H2,1H3
InChIKeyBJEMOESQFIZWNL-UHFFFAOYSA-N
XLogP4.12
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.15
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(3,7-dichloroquinolin-8-yl)-N-methyl-N-phenylprop-2-enamide
CID 54061101
3,7-dichloro-N-ethoxyquinoline-8-carboxamide
CID 15595572
ethyl (E)-3-(2-chloro-6-methylphenyl)prop-2-enoate
CID 91755247
ethyl 3-(5-chloro-3-pyridinyl)prop-2-enoate
CID 72747217
ethyl 3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 67314943
ethyl 3-(3-chloro-2-pyridinyl)prop-2-enoate
CID 58678578
ethyl (E)-3-(2-chloro-6-nitrophenyl)prop-2-enoate
CID 101211671
ethyl (E)-3-(7-chloroisoquinolin-5-yl)prop-2-enoate
CID 82579891
ethyl 3-[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]prop-2-enoate
CID 91436690
ethyl 3-(3,5-dibromo-4-pyridinyl)prop-2-enoate
CID 68764811
3,7-dichloroquinoline-8-carbonyl chloride
CID 13090840
ethyl 3-(3-chlorothiophen-2-yl)prop-2-enoate
CID 169481309

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,7-dichloroquinolin-8-yl)prop-2-enoate?
The IUPAC name of ethyl 3-(3,7-dichloroquinolin-8-yl)prop-2-enoate (CID 86250782) is ethyl 3-(3,7-dichloroquinolin-8-yl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(3,7-dichloroquinolin-8-yl)prop-2-enoate?
The canonical SMILES for ethyl 3-(3,7-dichloroquinolin-8-yl)prop-2-enoate is CCOC(=O)C=Cc1c(Cl)ccc2cc(Cl)cnc12.
What is the InChIKey of ethyl 3-(3,7-dichloroquinolin-8-yl)prop-2-enoate?
The InChIKey is BJEMOESQFIZWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2NO2/c1-2-19-13(18)6-4-11-12(16)5-3-9-7-10(15)8-17-14(9)11/h3-8H,2H2,1H3.
What are the key properties of ethyl 3-(3,7-dichloroquinolin-8-yl)prop-2-enoate?
ethyl 3-(3,7-dichloroquinolin-8-yl)prop-2-enoate has a molecular weight of 296.15 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,7-dichloroquinolin-8-yl)prop-2-enoate is sourced from PubChem (CID 86250782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).