1-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethoxyphenyl)propan-2-one

C19H20O6 — CID 46830515

IUPAC1-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethoxyphenyl)propan-2-one
SMILESCOc1cc(OC)c(CC(=O)Cc2ccc3c(c2)OCO3)c(OC)c1
InChIInChI=1S/C19H20O6/c1-21-14-9-17(22-2)15(18(10-14)23-3)8-13(20)6-12-4-5-16-19(7-12)25-11-24-16/h4-5,7,9-10H,6,8,11H2,1-3H3
InChIKeyAWVIAOSFCBYNOR-UHFFFAOYSA-N
MW344.36 g/mol
LogP2.80
Rot. Bonds7

About 1-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethoxyphenyl)propan-2-one

1-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethoxyphenyl)propan-2-one (PubChem CID 46830515) has the molecular formula C19H20O6 and a molecular weight of 344.36 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethoxyphenyl)propan-2-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethoxyphenyl)propan-2-one
PubChem CID46830515
Molecular FormulaC19H20O6
Molecular Weight344.36 g/mol
Exact Mass344.13
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethoxyphenyl)propan-2-one
SMILESCOc1cc(OC)c(CC(=O)Cc2ccc3c(c2)OCO3)c(OC)c1
InChIInChI=1S/C19H20O6/c1-21-14-9-17(22-2)15(18(10-14)23-3)8-13(20)6-12-4-5-16-19(7-12)25-11-24-16/h4-5,7,9-10H,6,8,11H2,1-3H3
InChIKeyAWVIAOSFCBYNOR-UHFFFAOYSA-N
XLogP2.80
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[(2,4,6-trimethoxyphenyl)methyl]methanamine
CID 30609570
3-(1,3-benzodioxol-5-yl)-2-(2,4-dimethoxyphenyl)propanoic acid
CID 82140683
2-(1,3-benzodioxol-5-ylmethoxy)-4-methoxybenzamide
CID 18166105
(E)-1-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)but-3-en-2-one
CID 59296766
2-(1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenoxy)ethyl]acetamide
CID 110767410
3-(1,3-benzodioxol-5-yl)-1-(2,4-dihydroxy-6-methoxyphenyl)propan-1-one
CID 14261270
methyl 2-[3,5-dimethoxy-2-[3-(4-methoxyphenyl)-2-oxopropyl]phenoxy]acetate
CID 70426379
1-(1,3-benzodioxol-5-yl)-N-[(3,5-dimethoxyphenyl)methyl]methanamine
CID 775446
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-2,5-dimethylphenyl)acetamide
CID 110767985
N-(1,3-benzodioxol-5-ylmethyl)-2,6-dimethoxy-N-methylbenzamide
CID 110753656
2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride
CID 67706541
N-(1,3-benzodioxol-5-ylmethyl)-6,8-dimethoxyquinazolin-4-amine
CID 10065791

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethoxyphenyl)propan-2-one?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethoxyphenyl)propan-2-one (CID 46830515) is 1-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethoxyphenyl)propan-2-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethoxyphenyl)propan-2-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethoxyphenyl)propan-2-one is COc1cc(OC)c(CC(=O)Cc2ccc3c(c2)OCO3)c(OC)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethoxyphenyl)propan-2-one?
The InChIKey is AWVIAOSFCBYNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O6/c1-21-14-9-17(22-2)15(18(10-14)23-3)8-13(20)6-12-4-5-16-19(7-12)25-11-24-16/h4-5,7,9-10H,6,8,11H2,1-3H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethoxyphenyl)propan-2-one?
1-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethoxyphenyl)propan-2-one has a molecular weight of 344.36 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethoxyphenyl)propan-2-one is sourced from PubChem (CID 46830515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).