ethyl (E)-3-(5,6,8-trichloro-2-methylquinolin-4-yl)prop-2-enoate

C15H12Cl3NO2 — CID 82580050

IUPACethyl (E)-3-(5,6,8-trichloro-2-methylquinolin-4-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(C)nc2c(Cl)cc(Cl)c(Cl)c12
InChIInChI=1S/C15H12Cl3NO2/c1-3-21-12(20)5-4-9-6-8(2)19-15-11(17)7-10(16)14(18)13(9)15/h4-7H,3H2,1-2H3/b5-4+
InChIKeyXSTHBBHKVFIPHU-SNAWJCMRSA-N
MW344.63 g/mol
LogP5.08
Rot. Bonds3

About ethyl (E)-3-(5,6,8-trichloro-2-methylquinolin-4-yl)prop-2-enoate

ethyl (E)-3-(5,6,8-trichloro-2-methylquinolin-4-yl)prop-2-enoate (PubChem CID 82580050) has the molecular formula C15H12Cl3NO2 and a molecular weight of 344.63 g/mol. Its IUPAC name is ethyl (E)-3-(5,6,8-trichloro-2-methylquinolin-4-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(5,6,8-trichloro-2-methylquinolin-4-yl)prop-2-enoate
PubChem CID82580050
Molecular FormulaC15H12Cl3NO2
Molecular Weight344.63 g/mol
Exact Mass342.99
IUPAC Nameethyl (E)-3-(5,6,8-trichloro-2-methylquinolin-4-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(C)nc2c(Cl)cc(Cl)c(Cl)c12
InChIInChI=1S/C15H12Cl3NO2/c1-3-21-12(20)5-4-9-6-8(2)19-15-11(17)7-10(16)14(18)13(9)15/h4-7H,3H2,1-2H3/b5-4+
InChIKeyXSTHBBHKVFIPHU-SNAWJCMRSA-N
XLogP5.08
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.63
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-(2,5,8-trimethylquinolin-4-yl)prop-2-enoate
CID 82580010
ethyl 3-(2,4-dichloro-5-fluorophenyl)prop-2-enoate
CID 54245731
ethyl (E)-3-(8-tert-butyl-2-methylquinolin-4-yl)prop-2-enoate
CID 82580029
ethyl (E)-3-(2-chloro-4-methylphenyl)prop-2-enoate
CID 11064102
ethyl (E)-3-(4-chloro-5-fluoro-3-pyridinyl)prop-2-enoate
CID 125487609
ethyl (E)-3-(2,6-dimethyl-3-pyridinyl)prop-2-enoate
CID 164663019
5,6,8-trichloro-2-methylquinoline-4-carboxylic acid
CID 82574812
ethyl (E)-3-(4-chloro-2-fluorophenyl)prop-2-enoate
CID 11009728
methyl 2-(5,6,8-trichloro-2-methylquinolin-4-yl)acetate
CID 82575199
ethyl (E)-3-(2-bromo-5-chlorophenyl)prop-2-enoate
CID 139488565
ethyl 3-(5,6-diamino-2-methyl-3-pyridinyl)prop-2-enoate
CID 169480433
ethyl (E)-3-(4-chloro-2-methoxyphenyl)prop-2-enoate
CID 23510344

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(5,6,8-trichloro-2-methylquinolin-4-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(5,6,8-trichloro-2-methylquinolin-4-yl)prop-2-enoate (CID 82580050) is ethyl (E)-3-(5,6,8-trichloro-2-methylquinolin-4-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(5,6,8-trichloro-2-methylquinolin-4-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(5,6,8-trichloro-2-methylquinolin-4-yl)prop-2-enoate is CCOC(=O)/C=C/c1cc(C)nc2c(Cl)cc(Cl)c(Cl)c12.
What is the InChIKey of ethyl (E)-3-(5,6,8-trichloro-2-methylquinolin-4-yl)prop-2-enoate?
The InChIKey is XSTHBBHKVFIPHU-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H12Cl3NO2/c1-3-21-12(20)5-4-9-6-8(2)19-15-11(17)7-10(16)14(18)13(9)15/h4-7H,3H2,1-2H3/b5-4+.
What are the key properties of ethyl (E)-3-(5,6,8-trichloro-2-methylquinolin-4-yl)prop-2-enoate?
ethyl (E)-3-(5,6,8-trichloro-2-methylquinolin-4-yl)prop-2-enoate has a molecular weight of 344.63 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(5,6,8-trichloro-2-methylquinolin-4-yl)prop-2-enoate is sourced from PubChem (CID 82580050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).