[4-(1,3-benzodioxol-5-yl)-3,5-dihydroxyphenyl]-phenylmethanone

C20H14O5 — CID 162666599

IUPAC[4-(1,3-benzodioxol-5-yl)-3,5-dihydroxyphenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1cc(O)c(-c2ccc3c(c2)OCO3)c(O)c1
InChIInChI=1S/C20H14O5/c21-15-8-14(20(23)12-4-2-1-3-5-12)9-16(22)19(15)13-6-7-17-18(10-13)25-11-24-17/h1-10,21-22H,11H2
InChIKeyGREFYUBKAWENIM-UHFFFAOYSA-N
MW334.33 g/mol
LogP3.72
Rot. Bonds3

About [4-(1,3-benzodioxol-5-yl)-3,5-dihydroxyphenyl]-phenylmethanone

[4-(1,3-benzodioxol-5-yl)-3,5-dihydroxyphenyl]-phenylmethanone (PubChem CID 162666599) has the molecular formula C20H14O5 and a molecular weight of 334.33 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-yl)-3,5-dihydroxyphenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-yl)-3,5-dihydroxyphenyl]-phenylmethanone
PubChem CID162666599
Molecular FormulaC20H14O5
Molecular Weight334.33 g/mol
Exact Mass334.08
IUPAC Name[4-(1,3-benzodioxol-5-yl)-3,5-dihydroxyphenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1cc(O)c(-c2ccc3c(c2)OCO3)c(O)c1
InChIInChI=1S/C20H14O5/c21-15-8-14(20(23)12-4-2-1-3-5-12)9-16(22)19(15)13-6-7-17-18(10-13)25-11-24-17/h1-10,21-22H,11H2
InChIKeyGREFYUBKAWENIM-UHFFFAOYSA-N
XLogP3.72
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(1,3-benzodioxol-5-yl)-2-phenyl-5-(phenylsulfanylmethyl)furan-3-yl]-phenylmethanone
CID 46930485
2-(1,3-benzodioxol-5-yl)-3-benzoylchromen-4-one
CID 14385989
methyl 2-[2-(1,3-benzodioxol-5-yl)-3,5-dihydroxyphenyl]acetate
CID 11208853
2-(6-benzoyl-1,3-benzodioxol-5-yl)-1-phenylethanone
CID 159306695
4-(1,3-benzodioxol-5-yl)benzene-1,2-diol
CID 141023999
3-(1,3-benzodioxol-5-yl)-1-hydroxyindole-2-carboxylic acid
CID 123899867
2-[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]acetic acid
CID 91665266
1,3-benzodioxole-5-carboxamide;benzoic acid
CID 175362662
2-[4-(1,3-benzodioxol-5-yl)phenyl]sulfonylacetic acid
CID 515141
methyl 3-(1,3-benzodioxol-5-yl)benzoate
CID 50888522
2-(1,3-benzodioxol-5-yl)-3,5-ditert-butylphenol
CID 10336510
benzene;1,3-benzodioxole
CID 158998325

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-yl)-3,5-dihydroxyphenyl]-phenylmethanone?
The IUPAC name of [4-(1,3-benzodioxol-5-yl)-3,5-dihydroxyphenyl]-phenylmethanone (CID 162666599) is [4-(1,3-benzodioxol-5-yl)-3,5-dihydroxyphenyl]-phenylmethanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-yl)-3,5-dihydroxyphenyl]-phenylmethanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-yl)-3,5-dihydroxyphenyl]-phenylmethanone is O=C(c1ccccc1)c1cc(O)c(-c2ccc3c(c2)OCO3)c(O)c1.
What is the InChIKey of [4-(1,3-benzodioxol-5-yl)-3,5-dihydroxyphenyl]-phenylmethanone?
The InChIKey is GREFYUBKAWENIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O5/c21-15-8-14(20(23)12-4-2-1-3-5-12)9-16(22)19(15)13-6-7-17-18(10-13)25-11-24-17/h1-10,21-22H,11H2.
What are the key properties of [4-(1,3-benzodioxol-5-yl)-3,5-dihydroxyphenyl]-phenylmethanone?
[4-(1,3-benzodioxol-5-yl)-3,5-dihydroxyphenyl]-phenylmethanone has a molecular weight of 334.33 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-yl)-3,5-dihydroxyphenyl]-phenylmethanone is sourced from PubChem (CID 162666599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).