1-(3,4-dimethoxyphenyl)-1-hydroxy-3-methylbutan-2-one;4-(3,4-dimethoxyphenyl)-2-methylhept-6-en-3-one;2-(3,4-dimethoxyphenyl)-4-methyl-1-phenylpentan-3-one

C49H64O10 — CID 159731086

IUPAC1-(3,4-dimethoxyphenyl)-1-hydroxy-3-methylbutan-2-one;4-(3,4-dimethoxyphenyl)-2-methylhept-6-en-3-one;2-(3,4-dimethoxyphenyl)-4-methyl-1-phenylpentan-3-one
SMILESC=CCC(C(=O)C(C)C)c1ccc(OC)c(OC)c1.COc1ccc(C(Cc2ccccc2)C(=O)C(C)C)cc1OC.COc1ccc(C(O)C(=O)C(C)C)cc1OC
InChIInChI=1S/C20H24O3.C16H22O3.C13H18O4/c1-14(2)20(21)17(12-15-8-6-5-7-9-15)16-10-11-18(22-3)19(13-16)23-4;1-6-7-13(16(17)11(2)3)12-8-9-14(18-4)15(10-12)19-5;1-8(2)12(14)13(15)9-5-6-10(16-3)11(7-9)17-4/h5-11,13-14,17H,12H2,1-4H3;6,8-11,13H,1,7H2,2-5H3;5-8,13,15H,1-4H3
InChIKeyNBFYLOGFXSFWQV-UHFFFAOYSA-N
MW813.04 g/mol
LogP9.81
Rot. Bonds19

About 1-(3,4-dimethoxyphenyl)-1-hydroxy-3-methylbutan-2-one;4-(3,4-dimethoxyphenyl)-2-methylhept-6-en-3-one;2-(3,4-dimethoxyphenyl)-4-methyl-1-phenylpentan-3-one

1-(3,4-dimethoxyphenyl)-1-hydroxy-3-methylbutan-2-one;4-(3,4-dimethoxyphenyl)-2-methylhept-6-en-3-one;2-(3,4-dimethoxyphenyl)-4-methyl-1-phenylpentan-3-one (PubChem CID 159731086) has the molecular formula C49H64O10 and a molecular weight of 813.04 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-1-hydroxy-3-methylbutan-2-one;4-(3,4-dimethoxyphenyl)-2-methylhept-6-en-3-one;2-(3,4-dimethoxyphenyl)-4-methyl-1-phenylpentan-3-one.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-1-hydroxy-3-methylbutan-2-one;4-(3,4-dimethoxyphenyl)-2-methylhept-6-en-3-one;2-(3,4-dimethoxyphenyl)-4-methyl-1-phenylpentan-3-one
PubChem CID159731086
Molecular FormulaC49H64O10
Molecular Weight813.04 g/mol
Exact Mass812.45
IUPAC Name1-(3,4-dimethoxyphenyl)-1-hydroxy-3-methylbutan-2-one;4-(3,4-dimethoxyphenyl)-2-methylhept-6-en-3-one;2-(3,4-dimethoxyphenyl)-4-methyl-1-phenylpentan-3-one
SMILESC=CCC(C(=O)C(C)C)c1ccc(OC)c(OC)c1.COc1ccc(C(Cc2ccccc2)C(=O)C(C)C)cc1OC.COc1ccc(C(O)C(=O)C(C)C)cc1OC
InChIInChI=1S/C20H24O3.C16H22O3.C13H18O4/c1-14(2)20(21)17(12-15-8-6-5-7-9-15)16-10-11-18(22-3)19(13-16)23-4;1-6-7-13(16(17)11(2)3)12-8-9-14(18-4)15(10-12)19-5;1-8(2)12(14)13(15)9-5-6-10(16-3)11(7-9)17-4/h5-11,13-14,17H,12H2,1-4H3;6,8-11,13H,1,7H2,2-5H3;5-8,13,15H,1-4H3
InChIKeyNBFYLOGFXSFWQV-UHFFFAOYSA-N
XLogP9.81
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.04
LogP ≤ 59.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-(3,4-dimethoxyphenyl)-1-hydroxy-3-methylbutan-2-one;4-(3,4-dimethoxyphenyl)-2-methylhept-6-en-3-one;2-(3,4-dimethoxyphenyl)-4-methyl-1-phenylpentan-3-one with MolForge

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Related Compounds

(2S)-1,2-bis(3,4-dimethoxyphenyl)pent-4-en-1-one
CID 10871981
1,2-bis(3,4-dimethoxyphenyl)pent-4-en-1-one
CID 11035669
(2S)-1-(3,4-dimethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)pent-4-en-1-one
CID 100985396
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-N,2-dimethyl-3-phenylpropanamide
CID 110629739
(1S)-1-(3,4-dimethoxyphenyl)but-3-en-1-amine
CID 11521312
1-(3,4-dimethoxyphenyl)-1-hydroxy-3-(2-hydroxyphenyl)propan-2-one
CID 141195556
3-amino-2-(3,4-dimethoxyphenyl)-1-phenylpropan-1-one
CID 174884025
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-phenylpropanamide
CID 110355750
(1R,2S)-1-(3,4-dimethoxyphenyl)-2-(trityloxymethyl)pent-4-en-1-ol
CID 23657649
N-[1-(3,4-dimethoxyphenyl)-2-phenylethyl]-4-fluorobenzamide
CID 4318672
(2S)-2,3-bis(3,4-dimethoxyphenyl)propanoate
CID 6954648
3,4-dimethoxy-N-(1-phenylpropan-2-yl)benzamide
CID 2843229

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-1-hydroxy-3-methylbutan-2-one;4-(3,4-dimethoxyphenyl)-2-methylhept-6-en-3-one;2-(3,4-dimethoxyphenyl)-4-methyl-1-phenylpentan-3-one?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-1-hydroxy-3-methylbutan-2-one;4-(3,4-dimethoxyphenyl)-2-methylhept-6-en-3-one;2-(3,4-dimethoxyphenyl)-4-methyl-1-phenylpentan-3-one (CID 159731086) is 1-(3,4-dimethoxyphenyl)-1-hydroxy-3-methylbutan-2-one;4-(3,4-dimethoxyphenyl)-2-methylhept-6-en-3-one;2-(3,4-dimethoxyphenyl)-4-methyl-1-phenylpentan-3-one.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-1-hydroxy-3-methylbutan-2-one;4-(3,4-dimethoxyphenyl)-2-methylhept-6-en-3-one;2-(3,4-dimethoxyphenyl)-4-methyl-1-phenylpentan-3-one?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-1-hydroxy-3-methylbutan-2-one;4-(3,4-dimethoxyphenyl)-2-methylhept-6-en-3-one;2-(3,4-dimethoxyphenyl)-4-methyl-1-phenylpentan-3-one is C=CCC(C(=O)C(C)C)c1ccc(OC)c(OC)c1.COc1ccc(C(Cc2ccccc2)C(=O)C(C)C)cc1OC.COc1ccc(C(O)C(=O)C(C)C)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-1-hydroxy-3-methylbutan-2-one;4-(3,4-dimethoxyphenyl)-2-methylhept-6-en-3-one;2-(3,4-dimethoxyphenyl)-4-methyl-1-phenylpentan-3-one?
The InChIKey is NBFYLOGFXSFWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O3.C16H22O3.C13H18O4/c1-14(2)20(21)17(12-15-8-6-5-7-9-15)16-10-11-18(22-3)19(13-16)23-4;1-6-7-13(16(17)11(2)3)12-8-9-14(18-4)15(10-12)19-5;1-8(2)12(14)13(15)9-5-6-10(16-3)11(7-9)17-4/h5-11,13-14,17H,12H2,1-4H3;6,8-11,13H,1,7H2,2-5H3;5-8,13,15H,1-4H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-1-hydroxy-3-methylbutan-2-one;4-(3,4-dimethoxyphenyl)-2-methylhept-6-en-3-one;2-(3,4-dimethoxyphenyl)-4-methyl-1-phenylpentan-3-one?
1-(3,4-dimethoxyphenyl)-1-hydroxy-3-methylbutan-2-one;4-(3,4-dimethoxyphenyl)-2-methylhept-6-en-3-one;2-(3,4-dimethoxyphenyl)-4-methyl-1-phenylpentan-3-one has a molecular weight of 813.04 g/mol, XLogP of 9.81, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-1-hydroxy-3-methylbutan-2-one;4-(3,4-dimethoxyphenyl)-2-methylhept-6-en-3-one;2-(3,4-dimethoxyphenyl)-4-methyl-1-phenylpentan-3-one is sourced from PubChem (CID 159731086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).