ethyl (E)-3-(8-tert-butyl-2-methylquinolin-4-yl)prop-2-enoate

C19H23NO2 — CID 82580029

IUPACethyl (E)-3-(8-tert-butyl-2-methylquinolin-4-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(C)nc2c(C(C)(C)C)cccc12
InChIInChI=1S/C19H23NO2/c1-6-22-17(21)11-10-14-12-13(2)20-18-15(14)8-7-9-16(18)19(3,4)5/h7-12H,6H2,1-5H3/b11-10+
InChIKeyULDIWHIFZYQSLO-ZHACJKMWSA-N
MW297.40 g/mol
LogP4.42
Rot. Bonds3

About ethyl (E)-3-(8-tert-butyl-2-methylquinolin-4-yl)prop-2-enoate

ethyl (E)-3-(8-tert-butyl-2-methylquinolin-4-yl)prop-2-enoate (PubChem CID 82580029) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is ethyl (E)-3-(8-tert-butyl-2-methylquinolin-4-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(8-tert-butyl-2-methylquinolin-4-yl)prop-2-enoate
PubChem CID82580029
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Nameethyl (E)-3-(8-tert-butyl-2-methylquinolin-4-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(C)nc2c(C(C)(C)C)cccc12
InChIInChI=1S/C19H23NO2/c1-6-22-17(21)11-10-14-12-13(2)20-18-15(14)8-7-9-16(18)19(3,4)5/h7-12H,6H2,1-5H3/b11-10+
InChIKeyULDIWHIFZYQSLO-ZHACJKMWSA-N
XLogP4.42
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 54.42
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-(2,5,8-trimethylquinolin-4-yl)prop-2-enoate
CID 82580010
ethyl (Z)-3-naphthalen-1-ylprop-2-enoate
CID 101030806
2-(8-tert-butyl-2-methylquinolin-4-yl)acetamide
CID 82575405
ethyl (E)-3-(7-methoxy-2-methylquinolin-4-yl)prop-2-enoate
CID 82580013
ethyl (E)-3-[2-methyl-6-(trifluoromethoxy)quinolin-4-yl]prop-2-enoate
CID 82580049
ethyl (E)-3-(3-methylisoquinolin-5-yl)prop-2-enoate
CID 82579894
ethyl (E)-3-(5,6,8-trichloro-2-methylquinolin-4-yl)prop-2-enoate
CID 82580050
tert-butyl (E)-3-(2-methylquinolin-4-yl)prop-2-enoate
CID 11086802
ethyl (E)-3-(2,6-dimethyl-3-pyridinyl)prop-2-enoate
CID 164663019
(E)-3-(8-methoxy-2-methylquinolin-4-yl)prop-2-enoic acid
CID 82449680
ethyl 3-(4-aminonaphthalen-1-yl)prop-2-enoate
CID 169480916
(E)-3-(8-chloro-2-methylquinolin-4-yl)prop-2-enoic acid
CID 82448940

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(8-tert-butyl-2-methylquinolin-4-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(8-tert-butyl-2-methylquinolin-4-yl)prop-2-enoate (CID 82580029) is ethyl (E)-3-(8-tert-butyl-2-methylquinolin-4-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(8-tert-butyl-2-methylquinolin-4-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(8-tert-butyl-2-methylquinolin-4-yl)prop-2-enoate is CCOC(=O)/C=C/c1cc(C)nc2c(C(C)(C)C)cccc12.
What is the InChIKey of ethyl (E)-3-(8-tert-butyl-2-methylquinolin-4-yl)prop-2-enoate?
The InChIKey is ULDIWHIFZYQSLO-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H23NO2/c1-6-22-17(21)11-10-14-12-13(2)20-18-15(14)8-7-9-16(18)19(3,4)5/h7-12H,6H2,1-5H3/b11-10+.
What are the key properties of ethyl (E)-3-(8-tert-butyl-2-methylquinolin-4-yl)prop-2-enoate?
ethyl (E)-3-(8-tert-butyl-2-methylquinolin-4-yl)prop-2-enoate has a molecular weight of 297.40 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(8-tert-butyl-2-methylquinolin-4-yl)prop-2-enoate is sourced from PubChem (CID 82580029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).