bis[4-(2,3-dihydroxypropoxy)-2-hydroxyphenyl]methanone

C19H22O9 — CID 86172123

IUPACbis[4-(2,3-dihydroxypropoxy)-2-hydroxyphenyl]methanone
SMILESO=C(c1ccc(OCC(O)CO)cc1O)c1ccc(OCC(O)CO)cc1O
InChIInChI=1S/C19H22O9/c20-7-11(22)9-27-13-1-3-15(17(24)5-13)19(26)16-4-2-14(6-18(16)25)28-10-12(23)8-21/h1-6,11-12,20-25H,7-10H2
InChIKeyNEPLCNNGIBAGGV-UHFFFAOYSA-N
MW394.38 g/mol
LogP-0.21
Rot. Bonds10

About bis[4-(2,3-dihydroxypropoxy)-2-hydroxyphenyl]methanone

bis[4-(2,3-dihydroxypropoxy)-2-hydroxyphenyl]methanone (PubChem CID 86172123) has the molecular formula C19H22O9 and a molecular weight of 394.38 g/mol. Its IUPAC name is bis[4-(2,3-dihydroxypropoxy)-2-hydroxyphenyl]methanone.

Molecular Properties

Compound Namebis[4-(2,3-dihydroxypropoxy)-2-hydroxyphenyl]methanone
PubChem CID86172123
Molecular FormulaC19H22O9
Molecular Weight394.38 g/mol
Exact Mass394.13
IUPAC Namebis[4-(2,3-dihydroxypropoxy)-2-hydroxyphenyl]methanone
SMILESO=C(c1ccc(OCC(O)CO)cc1O)c1ccc(OCC(O)CO)cc1O
InChIInChI=1S/C19H22O9/c20-7-11(22)9-27-13-1-3-15(17(24)5-13)19(26)16-4-2-14(6-18(16)25)28-10-12(23)8-21/h1-6,11-12,20-25H,7-10H2
InChIKeyNEPLCNNGIBAGGV-UHFFFAOYSA-N
XLogP-0.21
TPSA156.91 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.38
LogP ≤ 5-0.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 4-(2,3-dihydroxypropoxy)-2-hydroxybenzoate
CID 44521947
[4-[3-[8-[3-(4-benzoyl-3-hydroxyphenoxy)-2-hydroxypropoxy]octoxy]-2-hydroxypropoxy]-2-hydroxyphenyl]-phenylmethanone
CID 18380077
[2-hydroxy-4-(2-methylpropoxy)phenyl]-[4-(2-methylpropoxy)phenyl]methanone
CID 141021495
(2,4-dihydroxyphenyl)-(4-ethoxy-2-hydroxyphenyl)methanone
CID 23069395
1-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]butan-1-one
CID 154112180
3-(3,4-dichlorophenoxy)propane-1,2-diol
CID 78931944
(2,4-dihydroxyphenyl)-[4-(2-methylpropoxy)-2-(2-methylpropyl)phenyl]methanone
CID 91613100
2-hydroxy-4-(2-methylpropoxy)benzoic acid
CID 154092894
4-(2,2-difluoroethoxy)-2-hydroxybenzoic acid
CID 10242483
3-(4-hydroxy-3-methoxyphenoxy)propane-1,2-diol;sulfuric acid
CID 175056796
bis(4-butoxy-2-hydroxyphenyl)methanone;bis(2-hydroxy-4-propan-2-yloxyphenyl)methanone
CID 162086592
2-amino-1-[2-hydroxy-4-(2-hydroxypropoxy)phenyl]ethanone
CID 170860723

Frequently Asked Questions

What is the IUPAC name of bis[4-(2,3-dihydroxypropoxy)-2-hydroxyphenyl]methanone?
The IUPAC name of bis[4-(2,3-dihydroxypropoxy)-2-hydroxyphenyl]methanone (CID 86172123) is bis[4-(2,3-dihydroxypropoxy)-2-hydroxyphenyl]methanone.
What is the SMILES notation for bis[4-(2,3-dihydroxypropoxy)-2-hydroxyphenyl]methanone?
The canonical SMILES for bis[4-(2,3-dihydroxypropoxy)-2-hydroxyphenyl]methanone is O=C(c1ccc(OCC(O)CO)cc1O)c1ccc(OCC(O)CO)cc1O.
What is the InChIKey of bis[4-(2,3-dihydroxypropoxy)-2-hydroxyphenyl]methanone?
The InChIKey is NEPLCNNGIBAGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O9/c20-7-11(22)9-27-13-1-3-15(17(24)5-13)19(26)16-4-2-14(6-18(16)25)28-10-12(23)8-21/h1-6,11-12,20-25H,7-10H2.
What are the key properties of bis[4-(2,3-dihydroxypropoxy)-2-hydroxyphenyl]methanone?
bis[4-(2,3-dihydroxypropoxy)-2-hydroxyphenyl]methanone has a molecular weight of 394.38 g/mol, XLogP of -0.21, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(2,3-dihydroxypropoxy)-2-hydroxyphenyl]methanone is sourced from PubChem (CID 86172123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).