3-(3,4-dimethoxyphenyl)-1-(7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-en-1-one

C17H20O4 — CID 2795042

IUPAC3-(3,4-dimethoxyphenyl)-1-(7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)C23CCCCC2O3)cc1OC
InChIInChI=1S/C17H20O4/c1-19-13-8-6-12(11-14(13)20-2)7-9-15(18)17-10-4-3-5-16(17)21-17/h6-9,11,16H,3-5,10H2,1-2H3
InChIKeyQUUNKNVMAVPMIY-UHFFFAOYSA-N
MW288.34 g/mol
LogP3.00
Rot. Bonds5

About 3-(3,4-dimethoxyphenyl)-1-(7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-en-1-one

3-(3,4-dimethoxyphenyl)-1-(7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-en-1-one (PubChem CID 2795042) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-1-(7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-1-(7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-en-1-one
PubChem CID2795042
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name3-(3,4-dimethoxyphenyl)-1-(7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)C23CCCCC2O3)cc1OC
InChIInChI=1S/C17H20O4/c1-19-13-8-6-12(11-14(13)20-2)7-9-15(18)17-10-4-3-5-16(17)21-17/h6-9,11,16H,3-5,10H2,1-2H3
InChIKeyQUUNKNVMAVPMIY-UHFFFAOYSA-N
XLogP3.00
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-cyclopentyloxy-3-methoxyphenyl)prop-2-enoic acid
CID 43147789
(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008
(E)-3-(3,4-dimethoxyphenyl)-N-[(1R,2S)-2-methylcyclohexyl]prop-2-enamide
CID 6981079
N-(cyclohexylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1122315
(E)-1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 9295888
(E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 9295899
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
(E)-3-(4-cyclobutyloxy-3-methoxyphenyl)prop-2-enoic acid
CID 138464982
[(1S)-2-oxocyclohexyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 2406109
(E)-1-[(2R)-2-(3,4-dimethoxyphenyl)-1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]cyclohex-3-en-1-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 118728407
1-[[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]methyl]cyclobutane-1-carboxylic acid
CID 91338465
2-[2-methoxy-4-[(E)-3-(1-methylcyclopropyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
CID 8827378

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-1-(7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-en-1-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-1-(7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-en-1-one (CID 2795042) is 3-(3,4-dimethoxyphenyl)-1-(7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-1-(7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-en-1-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-1-(7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-en-1-one is COc1ccc(C=CC(=O)C23CCCCC2O3)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-1-(7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-en-1-one?
The InChIKey is QUUNKNVMAVPMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4/c1-19-13-8-6-12(11-14(13)20-2)7-9-15(18)17-10-4-3-5-16(17)21-17/h6-9,11,16H,3-5,10H2,1-2H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-1-(7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-en-1-one?
3-(3,4-dimethoxyphenyl)-1-(7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-en-1-one has a molecular weight of 288.34 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-1-(7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-en-1-one is sourced from PubChem (CID 2795042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).