1-(1,3-benzodioxol-5-yl)-4-[2-(hydroxymethyl)phenyl]butane-1,4-dione;ethane

C20H22O5 — CID 144689380

IUPAC1-(1,3-benzodioxol-5-yl)-4-[2-(hydroxymethyl)phenyl]butane-1,4-dione;ethane
SMILESCC.O=C(CCC(=O)c1ccccc1CO)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H16O5.C2H6/c19-10-13-3-1-2-4-14(13)16(21)7-6-15(20)12-5-8-17-18(9-12)23-11-22-17;1-2/h1-5,8-9,19H,6-7,10-11H2;1-2H3
InChIKeyLACSHVHOTQWDSR-UHFFFAOYSA-N
MW342.39 g/mol
LogP3.78
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-4-[2-(hydroxymethyl)phenyl]butane-1,4-dione;ethane

1-(1,3-benzodioxol-5-yl)-4-[2-(hydroxymethyl)phenyl]butane-1,4-dione;ethane (PubChem CID 144689380) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-4-[2-(hydroxymethyl)phenyl]butane-1,4-dione;ethane.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-4-[2-(hydroxymethyl)phenyl]butane-1,4-dione;ethane
PubChem CID144689380
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Name1-(1,3-benzodioxol-5-yl)-4-[2-(hydroxymethyl)phenyl]butane-1,4-dione;ethane
SMILESCC.O=C(CCC(=O)c1ccccc1CO)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H16O5.C2H6/c19-10-13-3-1-2-4-14(13)16(21)7-6-15(20)12-5-8-17-18(9-12)23-11-22-17;1-2/h1-5,8-9,19H,6-7,10-11H2;1-2H3
InChIKeyLACSHVHOTQWDSR-UHFFFAOYSA-N
XLogP3.78
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione
CID 90354573
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(2-ethylphenyl)butane-1,4-dione
CID 122413502
4-(1,3-benzodioxol-5-yl)-4-oxobutanethioamide
CID 82083843
1,3-bis(1,3-benzodioxol-5-yl)propan-1-one
CID 121289567
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methylphenyl)butane-1,4-dione
CID 90354493
1-(1,3-benzodioxol-5-yl)-3-(propan-2-ylamino)propan-1-one
CID 94262548
1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,3-dione
CID 63319607
1-(1,3-benzodioxol-5-yl)-2-(ethylamino)ethanone
CID 82112937
1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 13263263
1-(1,3-benzodioxol-5-yl)-3-(2-phenylmethoxyphenyl)propan-1-one
CID 122366493
ethyl 2-(1,3-benzodioxole-5-carbonyl)benzoate
CID 132515397
1-(1,3-benzodioxol-5-yl)-3-methyl-4-phenylbutan-1-one
CID 150018494

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-[2-(hydroxymethyl)phenyl]butane-1,4-dione;ethane?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-[2-(hydroxymethyl)phenyl]butane-1,4-dione;ethane (CID 144689380) is 1-(1,3-benzodioxol-5-yl)-4-[2-(hydroxymethyl)phenyl]butane-1,4-dione;ethane.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-4-[2-(hydroxymethyl)phenyl]butane-1,4-dione;ethane?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-4-[2-(hydroxymethyl)phenyl]butane-1,4-dione;ethane is CC.O=C(CCC(=O)c1ccccc1CO)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-4-[2-(hydroxymethyl)phenyl]butane-1,4-dione;ethane?
The InChIKey is LACSHVHOTQWDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O5.C2H6/c19-10-13-3-1-2-4-14(13)16(21)7-6-15(20)12-5-8-17-18(9-12)23-11-22-17;1-2/h1-5,8-9,19H,6-7,10-11H2;1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-4-[2-(hydroxymethyl)phenyl]butane-1,4-dione;ethane?
1-(1,3-benzodioxol-5-yl)-4-[2-(hydroxymethyl)phenyl]butane-1,4-dione;ethane has a molecular weight of 342.39 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-4-[2-(hydroxymethyl)phenyl]butane-1,4-dione;ethane is sourced from PubChem (CID 144689380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).