(E)-3-(2-tert-butyl-6,7-dimethylquinolin-4-yl)prop-2-enoic acid

C18H21NO2 — CID 82448792

IUPAC(E)-3-(2-tert-butyl-6,7-dimethylquinolin-4-yl)prop-2-enoic acid
SMILESCc1cc2nc(C(C)(C)C)cc(/C=C/C(=O)O)c2cc1C
InChIInChI=1S/C18H21NO2/c1-11-8-14-13(6-7-17(20)21)10-16(18(3,4)5)19-15(14)9-12(11)2/h6-10H,1-5H3,(H,20,21)/b7-6+
InChIKeyATGSZPSVABJVBK-VOTSOKGWSA-N
MW283.37 g/mol
LogP4.25
Rot. Bonds2

About (E)-3-(2-tert-butyl-6,7-dimethylquinolin-4-yl)prop-2-enoic acid

(E)-3-(2-tert-butyl-6,7-dimethylquinolin-4-yl)prop-2-enoic acid (PubChem CID 82448792) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is (E)-3-(2-tert-butyl-6,7-dimethylquinolin-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-tert-butyl-6,7-dimethylquinolin-4-yl)prop-2-enoic acid
PubChem CID82448792
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name(E)-3-(2-tert-butyl-6,7-dimethylquinolin-4-yl)prop-2-enoic acid
SMILESCc1cc2nc(C(C)(C)C)cc(/C=C/C(=O)O)c2cc1C
InChIInChI=1S/C18H21NO2/c1-11-8-14-13(6-7-17(20)21)10-16(18(3,4)5)19-15(14)9-12(11)2/h6-10H,1-5H3,(H,20,21)/b7-6+
InChIKeyATGSZPSVABJVBK-VOTSOKGWSA-N
XLogP4.25
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 54.25
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-(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-(2,6,8-trimethylquinolin-4-yl)prop-2-enoic acid
CID 82448534
2-tert-butyl-7-methylquinoline-4-carboxylic acid
CID 82184128
3-(2-bromo-4-tert-butylphenyl)prop-2-enoic acid
CID 68870467
4-[(E)-2-carboxyethenyl]-3-methylphenolate
CID 54694662
(E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoic acid
CID 42638699
(E)-3-(7-methylquinolin-2-yl)prop-2-enoic acid
CID 68679824
3-(2-formyl-5-methylphenyl)prop-2-enoic acid
CID 169460428
3-[(E)-2-carboxyethenyl]-4-methylbenzoic acid
CID 117062155
(E)-3-(4-iodo-2-methylphenyl)prop-2-enoic acid
CID 69072745
(E)-3-(2-methylacridin-9-yl)prop-2-enoic acid
CID 170872205

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-tert-butyl-6,7-dimethylquinolin-4-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-tert-butyl-6,7-dimethylquinolin-4-yl)prop-2-enoic acid (CID 82448792) is (E)-3-(2-tert-butyl-6,7-dimethylquinolin-4-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-tert-butyl-6,7-dimethylquinolin-4-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-tert-butyl-6,7-dimethylquinolin-4-yl)prop-2-enoic acid is Cc1cc2nc(C(C)(C)C)cc(/C=C/C(=O)O)c2cc1C.
What is the InChIKey of (E)-3-(2-tert-butyl-6,7-dimethylquinolin-4-yl)prop-2-enoic acid?
The InChIKey is ATGSZPSVABJVBK-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H21NO2/c1-11-8-14-13(6-7-17(20)21)10-16(18(3,4)5)19-15(14)9-12(11)2/h6-10H,1-5H3,(H,20,21)/b7-6+.
What are the key properties of (E)-3-(2-tert-butyl-6,7-dimethylquinolin-4-yl)prop-2-enoic acid?
(E)-3-(2-tert-butyl-6,7-dimethylquinolin-4-yl)prop-2-enoic acid has a molecular weight of 283.37 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-tert-butyl-6,7-dimethylquinolin-4-yl)prop-2-enoic acid is sourced from PubChem (CID 82448792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).