3-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-2-methyl-4-nitrobutan-1-one

C19H19NO6 — CID 18735548

IUPAC3-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-2-methyl-4-nitrobutan-1-one
SMILESCOc1ccc(C(=O)C(C)C(C[N+](=O)[O-])c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H19NO6/c1-12(19(21)13-3-6-15(24-2)7-4-13)16(10-20(22)23)14-5-8-17-18(9-14)26-11-25-17/h3-9,12,16H,10-11H2,1-2H3
InChIKeyWGSFBVBZARKPGR-UHFFFAOYSA-N
MW357.36 g/mol
LogP3.30
Rot. Bonds7

About 3-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-2-methyl-4-nitrobutan-1-one

3-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-2-methyl-4-nitrobutan-1-one (PubChem CID 18735548) has the molecular formula C19H19NO6 and a molecular weight of 357.36 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-2-methyl-4-nitrobutan-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-2-methyl-4-nitrobutan-1-one
PubChem CID18735548
Molecular FormulaC19H19NO6
Molecular Weight357.36 g/mol
Exact Mass357.12
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-2-methyl-4-nitrobutan-1-one
SMILESCOc1ccc(C(=O)C(C)C(C[N+](=O)[O-])c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H19NO6/c1-12(19(21)13-3-6-15(24-2)7-4-13)16(10-20(22)23)14-5-8-17-18(9-14)26-11-25-17/h3-9,12,16H,10-11H2,1-2H3
InChIKeyWGSFBVBZARKPGR-UHFFFAOYSA-N
XLogP3.30
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-3-(1,3-benzodioxol-5-yl)-2-methyl-4-nitrobutanal
CID 125475611
(2S)-1-(1,3-benzodioxol-5-yl)-3-methyl-2-(nitromethyl)butan-1-one
CID 25178403
[1,3-benzodioxol-5-yl(nitro)methyl] methyl carbonate
CID 162639433
1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 13263263
2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoic acid
CID 82140726
ethyl 2-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-4,4-dimethyl-3-oxooctanoate
CID 10501556
ethyl (2R,3R)-3-(1,3-benzodioxol-5-yl)-2-methylbutanoate
CID 167140833
(2R,3R)-3-(4-methoxyphenyl)-2-methyl-4-nitrobutanal
CID 102161157
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(6-methoxynaphthalen-2-yl)ethanamine
CID 112831404
[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)sulfonylethyl]azanium
CID 9167644
(2R,3R)-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,3-diphenylpentan-1-one
CID 54769690
1-(1,3-benzodioxol-5-yl)propan-2-yl 4-methoxybenzoate
CID 23250623

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-2-methyl-4-nitrobutan-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-2-methyl-4-nitrobutan-1-one (CID 18735548) is 3-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-2-methyl-4-nitrobutan-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-2-methyl-4-nitrobutan-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-2-methyl-4-nitrobutan-1-one is COc1ccc(C(=O)C(C)C(C[N+](=O)[O-])c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-2-methyl-4-nitrobutan-1-one?
The InChIKey is WGSFBVBZARKPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO6/c1-12(19(21)13-3-6-15(24-2)7-4-13)16(10-20(22)23)14-5-8-17-18(9-14)26-11-25-17/h3-9,12,16H,10-11H2,1-2H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-2-methyl-4-nitrobutan-1-one?
3-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-2-methyl-4-nitrobutan-1-one has a molecular weight of 357.36 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-2-methyl-4-nitrobutan-1-one is sourced from PubChem (CID 18735548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).