4-(oxan-2-yloxy)-1-(3,4,5-trimethoxyphenyl)but-2-yn-1-one

C18H22O6 — CID 10914609

IUPAC4-(oxan-2-yloxy)-1-(3,4,5-trimethoxyphenyl)but-2-yn-1-one
SMILESCOc1cc(C(=O)C#CCOC2CCCCO2)cc(OC)c1OC
InChIInChI=1S/C18H22O6/c1-20-15-11-13(12-16(21-2)18(15)22-3)14(19)7-6-10-24-17-8-4-5-9-23-17/h11-12,17H,4-5,8-10H2,1-3H3
InChIKeySIBYYQBVLVIQEW-UHFFFAOYSA-N
MW334.37 g/mol
LogP2.44
Rot. Bonds6

About 4-(oxan-2-yloxy)-1-(3,4,5-trimethoxyphenyl)but-2-yn-1-one

4-(oxan-2-yloxy)-1-(3,4,5-trimethoxyphenyl)but-2-yn-1-one (PubChem CID 10914609) has the molecular formula C18H22O6 and a molecular weight of 334.37 g/mol. Its IUPAC name is 4-(oxan-2-yloxy)-1-(3,4,5-trimethoxyphenyl)but-2-yn-1-one.

Molecular Properties

Compound Name4-(oxan-2-yloxy)-1-(3,4,5-trimethoxyphenyl)but-2-yn-1-one
PubChem CID10914609
Molecular FormulaC18H22O6
Molecular Weight334.37 g/mol
Exact Mass334.14
IUPAC Name4-(oxan-2-yloxy)-1-(3,4,5-trimethoxyphenyl)but-2-yn-1-one
SMILESCOc1cc(C(=O)C#CCOC2CCCCO2)cc(OC)c1OC
InChIInChI=1S/C18H22O6/c1-20-15-11-13(12-16(21-2)18(15)22-3)14(19)7-6-10-24-17-8-4-5-9-23-17/h11-12,17H,4-5,8-10H2,1-3H3
InChIKeySIBYYQBVLVIQEW-UHFFFAOYSA-N
XLogP2.44
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3,4,5-trimethoxy-N-(oxan-2-yloxy)benzamide
CID 51103131
2-[3-(5-chloro-2-methoxyphenyl)prop-2-ynoxy]oxane
CID 146002899
tert-butyl N-[4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-ynyl]carbamate
CID 91310653
methyl 10-(oxan-2-yloxy)-7-oxodeca-2,8-diynoate
CID 10827478
2-[3-(3-ethylphenyl)prop-2-ynoxy]oxane
CID 59407658
2-[[4-(2-bromoethoxy)-3,5-dimethoxyphenyl]methoxy]oxane
CID 71733596
N-cyclooctyl-3,4,5-trimethoxybenzamide
CID 679003
2-(4-phenoxybut-2-ynoxy)oxane
CID 19849494
2-[(2,3-dimethoxyphenyl)methoxy]oxane
CID 11265241
1-(3-methoxy-2-prop-2-enylphenyl)-6-(oxan-2-yloxy)hex-2-yn-1-one
CID 121271672
2-hex-2-ynoxyoxane
CID 11041365
2-(4-ethoxybut-2-ynoxy)oxane
CID 68529463

Frequently Asked Questions

What is the IUPAC name of 4-(oxan-2-yloxy)-1-(3,4,5-trimethoxyphenyl)but-2-yn-1-one?
The IUPAC name of 4-(oxan-2-yloxy)-1-(3,4,5-trimethoxyphenyl)but-2-yn-1-one (CID 10914609) is 4-(oxan-2-yloxy)-1-(3,4,5-trimethoxyphenyl)but-2-yn-1-one.
What is the SMILES notation for 4-(oxan-2-yloxy)-1-(3,4,5-trimethoxyphenyl)but-2-yn-1-one?
The canonical SMILES for 4-(oxan-2-yloxy)-1-(3,4,5-trimethoxyphenyl)but-2-yn-1-one is COc1cc(C(=O)C#CCOC2CCCCO2)cc(OC)c1OC.
What is the InChIKey of 4-(oxan-2-yloxy)-1-(3,4,5-trimethoxyphenyl)but-2-yn-1-one?
The InChIKey is SIBYYQBVLVIQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O6/c1-20-15-11-13(12-16(21-2)18(15)22-3)14(19)7-6-10-24-17-8-4-5-9-23-17/h11-12,17H,4-5,8-10H2,1-3H3.
What are the key properties of 4-(oxan-2-yloxy)-1-(3,4,5-trimethoxyphenyl)but-2-yn-1-one?
4-(oxan-2-yloxy)-1-(3,4,5-trimethoxyphenyl)but-2-yn-1-one has a molecular weight of 334.37 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-2-yloxy)-1-(3,4,5-trimethoxyphenyl)but-2-yn-1-one is sourced from PubChem (CID 10914609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).