ethyl 3-[6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]prop-2-enoate

C23H25NO3 — CID 69153236

IUPACethyl 3-[6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]prop-2-enoate
SMILESCCOC(=O)C=CC1=CC(C)(C)Nc2ccc(-c3ccccc3OC)cc21
InChIInChI=1S/C23H25NO3/c1-5-27-22(25)13-11-17-15-23(2,3)24-20-12-10-16(14-19(17)20)18-8-6-7-9-21(18)26-4/h6-15,24H,5H2,1-4H3
InChIKeyXDOHMKCUEMJKAH-UHFFFAOYSA-N
MW363.46 g/mol
LogP5.07
Rot. Bonds5

About ethyl 3-[6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]prop-2-enoate

ethyl 3-[6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]prop-2-enoate (PubChem CID 69153236) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is ethyl 3-[6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]prop-2-enoate
PubChem CID69153236
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Nameethyl 3-[6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]prop-2-enoate
SMILESCCOC(=O)C=CC1=CC(C)(C)Nc2ccc(-c3ccccc3OC)cc21
InChIInChI=1S/C23H25NO3/c1-5-27-22(25)13-11-17-15-23(2,3)24-20-12-10-16(14-19(17)20)18-8-6-7-9-21(18)26-4/h6-15,24H,5H2,1-4H3
InChIKeyXDOHMKCUEMJKAH-UHFFFAOYSA-N
XLogP5.07
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.46
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 3-[6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]prop-2-enoate with MolForge

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Related Compounds

(E)-3-[6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]prop-2-enoic acid
CID 22566514
4-(1-methoxyethyl)-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline
CID 23648072
6-(2-methoxyphenyl)-2,2-dimethyl-4-(prop-2-enoxymethyl)-1H-quinoline
CID 10314903
4-(1-but-2-enoxyethyl)-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline
CID 69153338
6-(2-methoxyphenyl)-2,2-dimethyl-4-[2-(1-phenylethoxy)ethyl]-1H-quinoline
CID 10387054
ethyl (E)-3-(2-methoxy-6-phenylphenyl)prop-2-enoate
CID 102081965
6-(2-methoxyphenyl)-2,2-dimethyl-4-[phenyl(prop-2-enoxy)methyl]-1H-quinoline
CID 10001663
N-[2-[6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]ethyl]prop-2-en-1-amine
CID 10247176
4-[(3,5-dichlorophenyl)sulfanylmethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline
CID 10479191
ethyl 3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 53401866
ethyl (E)-3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 15183932
ethyl (E)-3-[3-[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl]-4-methoxyphenyl]prop-2-enoate
CID 23242190

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]prop-2-enoate?
The IUPAC name of ethyl 3-[6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]prop-2-enoate (CID 69153236) is ethyl 3-[6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]prop-2-enoate?
The canonical SMILES for ethyl 3-[6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]prop-2-enoate is CCOC(=O)C=CC1=CC(C)(C)Nc2ccc(-c3ccccc3OC)cc21.
What is the InChIKey of ethyl 3-[6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]prop-2-enoate?
The InChIKey is XDOHMKCUEMJKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO3/c1-5-27-22(25)13-11-17-15-23(2,3)24-20-12-10-16(14-19(17)20)18-8-6-7-9-21(18)26-4/h6-15,24H,5H2,1-4H3.
What are the key properties of ethyl 3-[6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]prop-2-enoate?
ethyl 3-[6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]prop-2-enoate has a molecular weight of 363.46 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]prop-2-enoate is sourced from PubChem (CID 69153236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).