(E)-3-(8-methoxy-2-methylquinolin-4-yl)prop-2-enoic acid

C14H13NO3 — CID 82449680

IUPAC(E)-3-(8-methoxy-2-methylquinolin-4-yl)prop-2-enoic acid
SMILESCOc1cccc2c(/C=C/C(=O)O)cc(C)nc12
InChIInChI=1S/C14H13NO3/c1-9-8-10(6-7-13(16)17)11-4-3-5-12(18-2)14(11)15-9/h3-8H,1-2H3,(H,16,17)/b7-6+
InChIKeyPNBBWGIHOPOYQO-VOTSOKGWSA-N
MW243.26 g/mol
LogP2.65
Rot. Bonds3

About (E)-3-(8-methoxy-2-methylquinolin-4-yl)prop-2-enoic acid

(E)-3-(8-methoxy-2-methylquinolin-4-yl)prop-2-enoic acid (PubChem CID 82449680) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is (E)-3-(8-methoxy-2-methylquinolin-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(8-methoxy-2-methylquinolin-4-yl)prop-2-enoic acid
PubChem CID82449680
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name(E)-3-(8-methoxy-2-methylquinolin-4-yl)prop-2-enoic acid
SMILESCOc1cccc2c(/C=C/C(=O)O)cc(C)nc12
InChIInChI=1S/C14H13NO3/c1-9-8-10(6-7-13(16)17)11-4-3-5-12(18-2)14(11)15-9/h3-8H,1-2H3,(H,16,17)/b7-6+
InChIKeyPNBBWGIHOPOYQO-VOTSOKGWSA-N
XLogP2.65
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 52.65
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-(2,6,8-trimethylquinolin-4-yl)prop-2-enoic acid
CID 82448534
(E)-3-(4-methoxy-2,5-dimethylphenyl)prop-2-enoic acid
CID 6299093
2-[(8-methoxy-2-methylquinolin-4-yl)-methylamino]propanoic acid
CID 122048748
3-(2,4-dimethoxy-5-methylphenyl)prop-2-enoic acid
CID 67628018
(E)-3-(5,8-dichloro-2-methylquinolin-4-yl)prop-2-enoic acid
CID 82580251
ethyl (E)-3-(8-tert-butyl-2-methylquinolin-4-yl)prop-2-enoate
CID 82580029
(E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoic acid
CID 42638699
(E)-3-[2-(hydroxymethyl)-3-methoxyphenyl]prop-2-enoic acid
CID 153427172
(E)-3-(7-methoxy-5-methyl-1H-indol-3-yl)prop-2-enoic acid
CID 82495371
8-(difluoromethoxy)-2-methylquinoline-4-carboxylic acid
CID 18002698
(E)-3-(3-methoxy-2-prop-2-enoxyphenyl)prop-2-enoic acid
CID 43471785

Frequently Asked Questions

What is the IUPAC name of (E)-3-(8-methoxy-2-methylquinolin-4-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(8-methoxy-2-methylquinolin-4-yl)prop-2-enoic acid (CID 82449680) is (E)-3-(8-methoxy-2-methylquinolin-4-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(8-methoxy-2-methylquinolin-4-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(8-methoxy-2-methylquinolin-4-yl)prop-2-enoic acid is COc1cccc2c(/C=C/C(=O)O)cc(C)nc12.
What is the InChIKey of (E)-3-(8-methoxy-2-methylquinolin-4-yl)prop-2-enoic acid?
The InChIKey is PNBBWGIHOPOYQO-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H13NO3/c1-9-8-10(6-7-13(16)17)11-4-3-5-12(18-2)14(11)15-9/h3-8H,1-2H3,(H,16,17)/b7-6+.
What are the key properties of (E)-3-(8-methoxy-2-methylquinolin-4-yl)prop-2-enoic acid?
(E)-3-(8-methoxy-2-methylquinolin-4-yl)prop-2-enoic acid has a molecular weight of 243.26 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(8-methoxy-2-methylquinolin-4-yl)prop-2-enoic acid is sourced from PubChem (CID 82449680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).