3-(3,4-diethoxyphenyl)-1-(3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one

C22H25NO3 — CID 1178477

IUPAC3-(3,4-diethoxyphenyl)-1-(3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one
SMILESCCOc1ccc(C=CC(=O)N2CCCc3ccccc32)cc1OCC
InChIInChI=1S/C22H25NO3/c1-3-25-20-13-11-17(16-21(20)26-4-2)12-14-22(24)23-15-7-9-18-8-5-6-10-19(18)23/h5-6,8,10-14,16H,3-4,7,9,15H2,1-2H3
InChIKeyYGNYKGBUSZBGSJ-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.48
Rot. Bonds6

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

3-(3,4-diethoxyphenyl)-1-(3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one (PubChem CID 1178477) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is 3-(3,4-diethoxyphenyl)-1-(3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(3,4-diethoxyphenyl)-1-(3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one
PubChem CID1178477
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name3-(3,4-diethoxyphenyl)-1-(3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one
SMILESCCOc1ccc(C=CC(=O)N2CCCc3ccccc32)cc1OCC
InChIInChI=1S/C22H25NO3/c1-3-25-20-13-11-17(16-21(20)26-4-2)12-14-22(24)23-15-7-9-18-8-5-6-10-19(18)23/h5-6,8,10-14,16H,3-4,7,9,15H2,1-2H3
InChIKeyYGNYKGBUSZBGSJ-UHFFFAOYSA-N
XLogP4.48
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.48
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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Related Compounds

(Z)-3-(3-amino-4-ethoxyphenyl)-1-(3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one
CID 94760311
1-(2,3-dihydroindol-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 85460293
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one
CID 8852103
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(3,4-diethoxyphenyl)prop-2-enoate
CID 7753356
2-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-ethoxyphenoxy]-1-piperidin-1-ylethanone
CID 42997091
3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one
CID 3334168
3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]-4-methoxybenzaldehyde
CID 7611783
1-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 43853293
2-[2-methoxy-4-[(E)-3-oxo-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-1-enyl]phenoxy]acetonitrile
CID 46588653
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 31309495
2-(3,4-diethoxyphenyl)-N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-1-phenylethyl]acetamide
CID 53125952
(E)-1-(2,3-dihydroindol-1-yl)-3-phenylprop-2-en-1-one
CID 708145

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-diethoxyphenyl)-1-(3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one?
The IUPAC name of 3-(3,4-diethoxyphenyl)-1-(3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one (CID 1178477) is 3-(3,4-diethoxyphenyl)-1-(3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(3,4-diethoxyphenyl)-1-(3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one?
The canonical SMILES for 3-(3,4-diethoxyphenyl)-1-(3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one is CCOc1ccc(C=CC(=O)N2CCCc3ccccc32)cc1OCC.
What is the InChIKey of 3-(3,4-diethoxyphenyl)-1-(3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one?
The InChIKey is YGNYKGBUSZBGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-3-25-20-13-11-17(16-21(20)26-4-2)12-14-22(24)23-15-7-9-18-8-5-6-10-19(18)23/h5-6,8,10-14,16H,3-4,7,9,15H2,1-2H3.
What are the key properties of 3-(3,4-diethoxyphenyl)-1-(3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one?
3-(3,4-diethoxyphenyl)-1-(3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one has a molecular weight of 351.45 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-diethoxyphenyl)-1-(3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 1178477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).