ethyl (E)-3-(2,5,8-trimethylquinolin-4-yl)prop-2-enoate

C17H19NO2 — CID 82580010

IUPACethyl (E)-3-(2,5,8-trimethylquinolin-4-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(C)nc2c(C)ccc(C)c12
InChIInChI=1S/C17H19NO2/c1-5-20-15(19)9-8-14-10-13(4)18-17-12(3)7-6-11(2)16(14)17/h6-10H,5H2,1-4H3/b9-8+
InChIKeyKCACSQFAWOZWNJ-CMDGGOBGSA-N
MW269.34 g/mol
LogP3.74
Rot. Bonds3

About ethyl (E)-3-(2,5,8-trimethylquinolin-4-yl)prop-2-enoate

ethyl (E)-3-(2,5,8-trimethylquinolin-4-yl)prop-2-enoate (PubChem CID 82580010) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is ethyl (E)-3-(2,5,8-trimethylquinolin-4-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2,5,8-trimethylquinolin-4-yl)prop-2-enoate
PubChem CID82580010
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Nameethyl (E)-3-(2,5,8-trimethylquinolin-4-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(C)nc2c(C)ccc(C)c12
InChIInChI=1S/C17H19NO2/c1-5-20-15(19)9-8-14-10-13(4)18-17-12(3)7-6-11(2)16(14)17/h6-10H,5H2,1-4H3/b9-8+
InChIKeyKCACSQFAWOZWNJ-CMDGGOBGSA-N
XLogP3.74
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.74
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

ethyl (E)-3-(5,6,8-trichloro-2-methylquinolin-4-yl)prop-2-enoate
CID 82580050
ethyl (E)-3-(8-tert-butyl-2-methylquinolin-4-yl)prop-2-enoate
CID 82580029
ethyl (E)-3-(2,6-dimethyl-3-pyridinyl)prop-2-enoate
CID 164663019
ethyl (E)-3-(4-methylisoquinolin-5-yl)prop-2-enoate
CID 82579895
ethyl (E)-3-(7-methoxy-2-methylquinolin-4-yl)prop-2-enoate
CID 82580013
ethyl (E)-3-(4-hydroxy-2-methylphenyl)prop-2-enoate
CID 86730658
ethyl 3-(5,6-diamino-2-methyl-3-pyridinyl)prop-2-enoate
CID 169480433
ethyl 3-(5-fluoro-4-hydroxy-2-methylphenyl)prop-2-enoate
CID 76832046
ethyl (E)-3-[2-methyl-6-(trifluoromethoxy)quinolin-4-yl]prop-2-enoate
CID 82580049
ethyl 3-(6-methylpyridazin-3-yl)prop-2-enoate
CID 169479999
ethyl (E)-3-[2-methyl-6-(2-methylpropoxy)quinolin-4-yl]prop-2-enoate
CID 82580047
ethyl (E)-3-(4-chloro-2-fluorophenyl)prop-2-enoate
CID 11009728

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(2,5,8-trimethylquinolin-4-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(2,5,8-trimethylquinolin-4-yl)prop-2-enoate (CID 82580010) is ethyl (E)-3-(2,5,8-trimethylquinolin-4-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2,5,8-trimethylquinolin-4-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(2,5,8-trimethylquinolin-4-yl)prop-2-enoate is CCOC(=O)/C=C/c1cc(C)nc2c(C)ccc(C)c12.
What is the InChIKey of ethyl (E)-3-(2,5,8-trimethylquinolin-4-yl)prop-2-enoate?
The InChIKey is KCACSQFAWOZWNJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H19NO2/c1-5-20-15(19)9-8-14-10-13(4)18-17-12(3)7-6-11(2)16(14)17/h6-10H,5H2,1-4H3/b9-8+.
What are the key properties of ethyl (E)-3-(2,5,8-trimethylquinolin-4-yl)prop-2-enoate?
ethyl (E)-3-(2,5,8-trimethylquinolin-4-yl)prop-2-enoate has a molecular weight of 269.34 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(2,5,8-trimethylquinolin-4-yl)prop-2-enoate is sourced from PubChem (CID 82580010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).