(E)-3-(2,6,8-trimethylquinolin-4-yl)prop-2-enoic acid

C15H15NO2 — CID 82448534

IUPAC(E)-3-(2,6,8-trimethylquinolin-4-yl)prop-2-enoic acid
SMILESCc1cc(C)c2nc(C)cc(/C=C/C(=O)O)c2c1
InChIInChI=1S/C15H15NO2/c1-9-6-10(2)15-13(7-9)12(4-5-14(17)18)8-11(3)16-15/h4-8H,1-3H3,(H,17,18)/b5-4+
InChIKeyBRJMTCIWSSMMEF-SNAWJCMRSA-N
MW241.29 g/mol
LogP3.26
Rot. Bonds2

About (E)-3-(2,6,8-trimethylquinolin-4-yl)prop-2-enoic acid

(E)-3-(2,6,8-trimethylquinolin-4-yl)prop-2-enoic acid (PubChem CID 82448534) has the molecular formula C15H15NO2 and a molecular weight of 241.29 g/mol. Its IUPAC name is (E)-3-(2,6,8-trimethylquinolin-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2,6,8-trimethylquinolin-4-yl)prop-2-enoic acid
PubChem CID82448534
Molecular FormulaC15H15NO2
Molecular Weight241.29 g/mol
Exact Mass241.11
IUPAC Name(E)-3-(2,6,8-trimethylquinolin-4-yl)prop-2-enoic acid
SMILESCc1cc(C)c2nc(C)cc(/C=C/C(=O)O)c2c1
InChIInChI=1S/C15H15NO2/c1-9-6-10(2)15-13(7-9)12(4-5-14(17)18)8-11(3)16-15/h4-8H,1-3H3,(H,17,18)/b5-4+
InChIKeyBRJMTCIWSSMMEF-SNAWJCMRSA-N
XLogP3.26
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(8-chloro-2-methylquinolin-4-yl)prop-2-enoic acid
CID 82448940
(E)-3-(5,7-dimethyl-1H-indol-3-yl)prop-2-enoic acid
CID 82492862
(E)-3-(8-methoxy-2-methylquinolin-4-yl)prop-2-enoic acid
CID 82449680
(E)-3-(5,8-dichloro-2-methylquinolin-4-yl)prop-2-enoic acid
CID 82580251
(E)-3-(4,6-dimethyl-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid
CID 84637191
4-ethyl-2,6,8-trimethylquinoline
CID 142037138
(E)-3-(4,6-dimethylquinolin-2-yl)prop-2-enoic acid
CID 68678716
3-(4,6-dimethylquinolin-2-yl)prop-2-enoic acid
CID 68678717
(E)-3-[6-chloro-4-(dimethylamino)-2-methylquinolin-8-yl]prop-2-enoic acid
CID 82580289
piperidin-1-yl-(2,6,8-trimethylquinolin-4-yl)methanone
CID 46291566
(E)-3-[5-methyl-1-(2,4,6-trimethylphenyl)pyrazol-4-yl]prop-2-enoic acid
CID 82528422
3-(2,6,8-trimethylquinolin-4-yl)propanamide
CID 82578430

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,6,8-trimethylquinolin-4-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2,6,8-trimethylquinolin-4-yl)prop-2-enoic acid (CID 82448534) is (E)-3-(2,6,8-trimethylquinolin-4-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2,6,8-trimethylquinolin-4-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2,6,8-trimethylquinolin-4-yl)prop-2-enoic acid is Cc1cc(C)c2nc(C)cc(/C=C/C(=O)O)c2c1.
What is the InChIKey of (E)-3-(2,6,8-trimethylquinolin-4-yl)prop-2-enoic acid?
The InChIKey is BRJMTCIWSSMMEF-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H15NO2/c1-9-6-10(2)15-13(7-9)12(4-5-14(17)18)8-11(3)16-15/h4-8H,1-3H3,(H,17,18)/b5-4+.
What are the key properties of (E)-3-(2,6,8-trimethylquinolin-4-yl)prop-2-enoic acid?
(E)-3-(2,6,8-trimethylquinolin-4-yl)prop-2-enoic acid has a molecular weight of 241.29 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,6,8-trimethylquinolin-4-yl)prop-2-enoic acid is sourced from PubChem (CID 82448534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).