1-(3,5-dimethoxyphenyl)-3-(oxan-2-yl)propan-1-one

C16H22O4 — CID 115785484

IUPAC1-(3,5-dimethoxyphenyl)-3-(oxan-2-yl)propan-1-one
SMILESCOc1cc(OC)cc(C(=O)CCC2CCCCO2)c1
InChIInChI=1S/C16H22O4/c1-18-14-9-12(10-15(11-14)19-2)16(17)7-6-13-5-3-4-8-20-13/h9-11,13H,3-8H2,1-2H3
InChIKeyVJQNCFRDNXISFU-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.24
Rot. Bonds6

About 1-(3,5-dimethoxyphenyl)-3-(oxan-2-yl)propan-1-one

1-(3,5-dimethoxyphenyl)-3-(oxan-2-yl)propan-1-one (PubChem CID 115785484) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-3-(oxan-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-3-(oxan-2-yl)propan-1-one
PubChem CID115785484
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name1-(3,5-dimethoxyphenyl)-3-(oxan-2-yl)propan-1-one
SMILESCOc1cc(OC)cc(C(=O)CCC2CCCCO2)c1
InChIInChI=1S/C16H22O4/c1-18-14-9-12(10-15(11-14)19-2)16(17)7-6-13-5-3-4-8-20-13/h9-11,13H,3-8H2,1-2H3
InChIKeyVJQNCFRDNXISFU-UHFFFAOYSA-N
XLogP3.24
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methoxy-2-methylphenyl)-3-(oxan-2-yl)propan-1-one
CID 114965567
1-(3-methoxyphenyl)-4-(oxolan-2-yl)butan-1-one
CID 65167309
1-(4-ethoxyphenyl)-3-(oxan-2-yl)propan-1-one
CID 63952921
1-(2-fluoro-4-methoxyphenyl)-3-(oxolan-2-yl)propan-1-one
CID 65154683
1-(3,5-dimethoxyphenyl)-3-(oxan-2-yl)propan-1-ol
CID 115821691
1-(5-bromo-2-methoxyphenyl)-3-(oxan-2-yl)propan-1-one
CID 63951721
3-(oxan-2-yl)-1-(4-propan-2-ylphenyl)propan-1-one
CID 63953733
2-[(3,5-dimethoxyphenyl)methyl-[3-(oxolan-2-yl)propanoyl]amino]acetic acid
CID 119197613
1-(3,5-dimethoxyphenyl)-3-(oxan-2-yl)propan-1-amine
CID 105013577
3-(oxan-2-yl)-1-(4-propylphenyl)propan-1-one
CID 63952320
1-(2,3-dihydro-1H-inden-5-yl)-3-(oxan-2-yl)propan-1-one
CID 63953931
1-(3-bromo-5-methylthiophen-2-yl)-3-(oxan-2-yl)propan-1-one
CID 65279168

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)-3-(oxan-2-yl)propan-1-one?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-3-(oxan-2-yl)propan-1-one (CID 115785484) is 1-(3,5-dimethoxyphenyl)-3-(oxan-2-yl)propan-1-one.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-3-(oxan-2-yl)propan-1-one?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-3-(oxan-2-yl)propan-1-one is COc1cc(OC)cc(C(=O)CCC2CCCCO2)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-3-(oxan-2-yl)propan-1-one?
The InChIKey is VJQNCFRDNXISFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-18-14-9-12(10-15(11-14)19-2)16(17)7-6-13-5-3-4-8-20-13/h9-11,13H,3-8H2,1-2H3.
What are the key properties of 1-(3,5-dimethoxyphenyl)-3-(oxan-2-yl)propan-1-one?
1-(3,5-dimethoxyphenyl)-3-(oxan-2-yl)propan-1-one has a molecular weight of 278.35 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)-3-(oxan-2-yl)propan-1-one is sourced from PubChem (CID 115785484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).