(E)-1-(3,4-dihydro-2H-quinolin-1-yl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one

C20H21NO3 — CID 2565746

IUPAC(E)-1-(3,4-dihydro-2H-quinolin-1-yl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(OC)c(/C=C/C(=O)N2CCCc3ccccc32)c1
InChIInChI=1S/C20H21NO3/c1-23-17-10-11-19(24-2)16(14-17)9-12-20(22)21-13-5-7-15-6-3-4-8-18(15)21/h3-4,6,8-12,14H,5,7,13H2,1-2H3/b12-9+
InChIKeyXOCRKWBNBUCBRT-FMIVXFBMSA-N
MW323.39 g/mol
LogP3.70
Rot. Bonds4

About (E)-1-(3,4-dihydro-2H-quinolin-1-yl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one

(E)-1-(3,4-dihydro-2H-quinolin-1-yl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 2565746) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is (E)-1-(3,4-dihydro-2H-quinolin-1-yl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-dihydro-2H-quinolin-1-yl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
PubChem CID2565746
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name(E)-1-(3,4-dihydro-2H-quinolin-1-yl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(OC)c(/C=C/C(=O)N2CCCc3ccccc32)c1
InChIInChI=1S/C20H21NO3/c1-23-17-10-11-19(24-2)16(14-17)9-12-20(22)21-13-5-7-15-6-3-4-8-18(15)21/h3-4,6,8-12,14H,5,7,13H2,1-2H3/b12-9+
InChIKeyXOCRKWBNBUCBRT-FMIVXFBMSA-N
XLogP3.70
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dihydro-2H-quinolin-1-yl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3,4-dihydro-2H-quinolin-1-yl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one (CID 2565746) is (E)-1-(3,4-dihydro-2H-quinolin-1-yl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-dihydro-2H-quinolin-1-yl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-dihydro-2H-quinolin-1-yl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one is COc1ccc(OC)c(/C=C/C(=O)N2CCCc3ccccc32)c1.
What is the InChIKey of (E)-1-(3,4-dihydro-2H-quinolin-1-yl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is XOCRKWBNBUCBRT-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H21NO3/c1-23-17-10-11-19(24-2)16(14-17)9-12-20(22)21-13-5-7-15-6-3-4-8-18(15)21/h3-4,6,8-12,14H,5,7,13H2,1-2H3/b12-9+.
What are the key properties of (E)-1-(3,4-dihydro-2H-quinolin-1-yl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one?
(E)-1-(3,4-dihydro-2H-quinolin-1-yl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 323.39 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dihydro-2H-quinolin-1-yl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 2565746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).