1,2-bis(2,4-dihydroxyphenyl)-2-hydroxy-3-phenylpropane-1,3-dione

C21H16O7 — CID 68559411

IUPAC1,2-bis(2,4-dihydroxyphenyl)-2-hydroxy-3-phenylpropane-1,3-dione
SMILESO=C(c1ccccc1)C(O)(C(=O)c1ccc(O)cc1O)c1ccc(O)cc1O
InChIInChI=1S/C21H16O7/c22-13-6-8-15(17(24)10-13)20(27)21(28,16-9-7-14(23)11-18(16)25)19(26)12-4-2-1-3-5-12/h1-11,22-25,28H
InChIKeyJNSHAZSSOWDZEW-UHFFFAOYSA-N
MW380.35 g/mol
LogP2.46
Rot. Bonds5

About 1,2-bis(2,4-dihydroxyphenyl)-2-hydroxy-3-phenylpropane-1,3-dione

1,2-bis(2,4-dihydroxyphenyl)-2-hydroxy-3-phenylpropane-1,3-dione (PubChem CID 68559411) has the molecular formula C21H16O7 and a molecular weight of 380.35 g/mol. Its IUPAC name is 1,2-bis(2,4-dihydroxyphenyl)-2-hydroxy-3-phenylpropane-1,3-dione.

Molecular Properties

Compound Name1,2-bis(2,4-dihydroxyphenyl)-2-hydroxy-3-phenylpropane-1,3-dione
PubChem CID68559411
Molecular FormulaC21H16O7
Molecular Weight380.35 g/mol
Exact Mass380.09
IUPAC Name1,2-bis(2,4-dihydroxyphenyl)-2-hydroxy-3-phenylpropane-1,3-dione
SMILESO=C(c1ccccc1)C(O)(C(=O)c1ccc(O)cc1O)c1ccc(O)cc1O
InChIInChI=1S/C21H16O7/c22-13-6-8-15(17(24)10-13)20(27)21(28,16-9-7-14(23)11-18(16)25)19(26)12-4-2-1-3-5-12/h1-11,22-25,28H
InChIKeyJNSHAZSSOWDZEW-UHFFFAOYSA-N
XLogP2.46
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 52.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzene-1,2,4-triol;benzoic acid
CID 161265651
2,4-dihydroxybenzoic acid
CID 1491
4,4,5-tris(2,4-dihydroxyphenyl)-5-oxopentanal
CID 141440855
(Z)-3-(2,4-dihydroxyphenyl)-1-phenylbut-2-en-1-one
CID 102020690
2-(2,4-dihydroxyphenyl)-1-phenylethanone
CID 15669269
(2,3-dihydroxy-4-methoxyphenyl)-phenylmethanone;(2,4-dihydroxyphenyl)-phenylmethanone
CID 159803973
benzene-1,4-diol;benzoic acid
CID 67019242
benzene-1,3-diol;benzoic acid
CID 53446063
(2S)-2-amino-2-(2,4-dihydroxyphenyl)propanoic acid
CID 130650508
benzene-1,3,5-triol;benzoic acid
CID 71381756
N-[(Z)-[(2,4-dihydroxyphenyl)-phenylmethylidene]amino]naphthalene-2-carboxamide
CID 135853166
4-(2,4-dihydroxyphenyl)-4-hydroxypentanoic acid
CID 146586928

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(2,4-dihydroxyphenyl)-2-hydroxy-3-phenylpropane-1,3-dione?
The IUPAC name of 1,2-bis(2,4-dihydroxyphenyl)-2-hydroxy-3-phenylpropane-1,3-dione (CID 68559411) is 1,2-bis(2,4-dihydroxyphenyl)-2-hydroxy-3-phenylpropane-1,3-dione.
What is the SMILES notation for 1,2-bis(2,4-dihydroxyphenyl)-2-hydroxy-3-phenylpropane-1,3-dione?
The canonical SMILES for 1,2-bis(2,4-dihydroxyphenyl)-2-hydroxy-3-phenylpropane-1,3-dione is O=C(c1ccccc1)C(O)(C(=O)c1ccc(O)cc1O)c1ccc(O)cc1O.
What is the InChIKey of 1,2-bis(2,4-dihydroxyphenyl)-2-hydroxy-3-phenylpropane-1,3-dione?
The InChIKey is JNSHAZSSOWDZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O7/c22-13-6-8-15(17(24)10-13)20(27)21(28,16-9-7-14(23)11-18(16)25)19(26)12-4-2-1-3-5-12/h1-11,22-25,28H.
What are the key properties of 1,2-bis(2,4-dihydroxyphenyl)-2-hydroxy-3-phenylpropane-1,3-dione?
1,2-bis(2,4-dihydroxyphenyl)-2-hydroxy-3-phenylpropane-1,3-dione has a molecular weight of 380.35 g/mol, XLogP of 2.46, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(2,4-dihydroxyphenyl)-2-hydroxy-3-phenylpropane-1,3-dione is sourced from PubChem (CID 68559411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).