ethyl (E)-3-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methoxyphenyl)prop-2-enoate

C21H23NO3 — CID 25111245

IUPACethyl (E)-3-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methoxyphenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/N1CCCc2ccccc21)c1ccc(OC)cc1
InChIInChI=1S/C21H23NO3/c1-3-25-21(23)19(16-10-12-18(24-2)13-11-16)15-22-14-6-8-17-7-4-5-9-20(17)22/h4-5,7,9-13,15H,3,6,8,14H2,1-2H3/b19-15+
InChIKeyDUEGAKJPWMLZGB-XDJHFCHBSA-N
MW337.42 g/mol
LogP4.05
Rot. Bonds5

About ethyl (E)-3-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methoxyphenyl)prop-2-enoate

ethyl (E)-3-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methoxyphenyl)prop-2-enoate (PubChem CID 25111245) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is ethyl (E)-3-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methoxyphenyl)prop-2-enoate
PubChem CID25111245
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Nameethyl (E)-3-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methoxyphenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/N1CCCc2ccccc21)c1ccc(OC)cc1
InChIInChI=1S/C21H23NO3/c1-3-25-21(23)19(16-10-12-18(24-2)13-11-16)15-22-14-6-8-17-7-4-5-9-20(17)22/h4-5,7,9-13,15H,3,6,8,14H2,1-2H3/b19-15+
InChIKeyDUEGAKJPWMLZGB-XDJHFCHBSA-N
XLogP4.05
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methoxyphenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methoxyphenyl)prop-2-enoate (CID 25111245) is ethyl (E)-3-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methoxyphenyl)prop-2-enoate is CCOC(=O)/C(=C/N1CCCc2ccccc21)c1ccc(OC)cc1.
What is the InChIKey of ethyl (E)-3-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is DUEGAKJPWMLZGB-XDJHFCHBSA-N. The full InChI is InChI=1S/C21H23NO3/c1-3-25-21(23)19(16-10-12-18(24-2)13-11-16)15-22-14-6-8-17-7-4-5-9-20(17)22/h4-5,7,9-13,15H,3,6,8,14H2,1-2H3/b19-15+.
What are the key properties of ethyl (E)-3-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methoxyphenyl)prop-2-enoate?
ethyl (E)-3-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 337.42 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 25111245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).