(E)-3-[6-chloro-4-(dimethylamino)-2-methylquinolin-8-yl]prop-2-enoic acid

C15H15ClN2O2 — CID 82580289

IUPAC(E)-3-[6-chloro-4-(dimethylamino)-2-methylquinolin-8-yl]prop-2-enoic acid
SMILESCc1cc(N(C)C)c2cc(Cl)cc(/C=C/C(=O)O)c2n1
InChIInChI=1S/C15H15ClN2O2/c1-9-6-13(18(2)3)12-8-11(16)7-10(15(12)17-9)4-5-14(19)20/h4-8H,1-3H3,(H,19,20)/b5-4+
InChIKeyLCGHEMYYLSOYCQ-SNAWJCMRSA-N
MW290.75 g/mol
LogP3.36
Rot. Bonds3

About (E)-3-[6-chloro-4-(dimethylamino)-2-methylquinolin-8-yl]prop-2-enoic acid

(E)-3-[6-chloro-4-(dimethylamino)-2-methylquinolin-8-yl]prop-2-enoic acid (PubChem CID 82580289) has the molecular formula C15H15ClN2O2 and a molecular weight of 290.75 g/mol. Its IUPAC name is (E)-3-[6-chloro-4-(dimethylamino)-2-methylquinolin-8-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-chloro-4-(dimethylamino)-2-methylquinolin-8-yl]prop-2-enoic acid
PubChem CID82580289
Molecular FormulaC15H15ClN2O2
Molecular Weight290.75 g/mol
Exact Mass290.08
IUPAC Name(E)-3-[6-chloro-4-(dimethylamino)-2-methylquinolin-8-yl]prop-2-enoic acid
SMILESCc1cc(N(C)C)c2cc(Cl)cc(/C=C/C(=O)O)c2n1
InChIInChI=1S/C15H15ClN2O2/c1-9-6-13(18(2)3)12-8-11(16)7-10(15(12)17-9)4-5-14(19)20/h4-8H,1-3H3,(H,19,20)/b5-4+
InChIKeyLCGHEMYYLSOYCQ-SNAWJCMRSA-N
XLogP3.36
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(5,8-dichloro-2-methylquinolin-4-yl)prop-2-enoic acid
CID 82580251
(E)-3-(5-chloro-2-fluoro-3-methylphenyl)prop-2-enoic acid
CID 131239065
4-(dimethylamino)-2,8-dimethylquinoline-6-carboxylic acid
CID 82574834
(E)-3-(2,6,8-trimethylquinolin-4-yl)prop-2-enoic acid
CID 82448534
(E)-3-[5-chloro-2-[ethyl(methyl)amino]phenyl]prop-2-enoic acid
CID 114858104
3-(5-chloro-2-methylphenyl)prop-2-enoic acid
CID 54186583
6-chloro-8-hydroxy-2-methylquinoline-4-carboxylic acid
CID 154201700
2-[4-(dimethylamino)-8-fluoro-2-methylquinolin-6-yl]acetic acid
CID 82575012
(Z)-3-(5-chloro-2-ethoxy-3-methylphenyl)prop-2-enoic acid
CID 83969113
(E)-3-(8-methoxy-2-methylquinolin-4-yl)prop-2-enoic acid
CID 82449680
6-chloro-2,4-dimethylquinoline-8-carboxylic acid
CID 82574745

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-chloro-4-(dimethylamino)-2-methylquinolin-8-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-chloro-4-(dimethylamino)-2-methylquinolin-8-yl]prop-2-enoic acid (CID 82580289) is (E)-3-[6-chloro-4-(dimethylamino)-2-methylquinolin-8-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-chloro-4-(dimethylamino)-2-methylquinolin-8-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-chloro-4-(dimethylamino)-2-methylquinolin-8-yl]prop-2-enoic acid is Cc1cc(N(C)C)c2cc(Cl)cc(/C=C/C(=O)O)c2n1.
What is the InChIKey of (E)-3-[6-chloro-4-(dimethylamino)-2-methylquinolin-8-yl]prop-2-enoic acid?
The InChIKey is LCGHEMYYLSOYCQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H15ClN2O2/c1-9-6-13(18(2)3)12-8-11(16)7-10(15(12)17-9)4-5-14(19)20/h4-8H,1-3H3,(H,19,20)/b5-4+.
What are the key properties of (E)-3-[6-chloro-4-(dimethylamino)-2-methylquinolin-8-yl]prop-2-enoic acid?
(E)-3-[6-chloro-4-(dimethylamino)-2-methylquinolin-8-yl]prop-2-enoic acid has a molecular weight of 290.75 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-chloro-4-(dimethylamino)-2-methylquinolin-8-yl]prop-2-enoic acid is sourced from PubChem (CID 82580289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).