1,3-bis[2-(3,4-dihydroxyphenyl)-4-hydroxyphenyl]propan-2-one

C27H22O7 — CID 67863777

IUPAC1,3-bis[2-(3,4-dihydroxyphenyl)-4-hydroxyphenyl]propan-2-one
SMILESO=C(Cc1ccc(O)cc1-c1ccc(O)c(O)c1)Cc1ccc(O)cc1-c1ccc(O)c(O)c1
InChIInChI=1S/C27H22O7/c28-19-5-1-15(22(13-19)17-3-7-24(31)26(33)11-17)9-21(30)10-16-2-6-20(29)14-23(16)18-4-8-25(32)27(34)12-18/h1-8,11-14,28-29,31-34H,9-10H2
InChIKeyUUMMRFJGRKGIDX-UHFFFAOYSA-N
MW458.47 g/mol
LogP4.61
Rot. Bonds6

About 1,3-bis[2-(3,4-dihydroxyphenyl)-4-hydroxyphenyl]propan-2-one

1,3-bis[2-(3,4-dihydroxyphenyl)-4-hydroxyphenyl]propan-2-one (PubChem CID 67863777) has the molecular formula C27H22O7 and a molecular weight of 458.47 g/mol. Its IUPAC name is 1,3-bis[2-(3,4-dihydroxyphenyl)-4-hydroxyphenyl]propan-2-one.

Molecular Properties

Compound Name1,3-bis[2-(3,4-dihydroxyphenyl)-4-hydroxyphenyl]propan-2-one
PubChem CID67863777
Molecular FormulaC27H22O7
Molecular Weight458.47 g/mol
Exact Mass458.14
IUPAC Name1,3-bis[2-(3,4-dihydroxyphenyl)-4-hydroxyphenyl]propan-2-one
SMILESO=C(Cc1ccc(O)cc1-c1ccc(O)c(O)c1)Cc1ccc(O)cc1-c1ccc(O)c(O)c1
InChIInChI=1S/C27H22O7/c28-19-5-1-15(22(13-19)17-3-7-24(31)26(33)11-17)9-21(30)10-16-2-6-20(29)14-23(16)18-4-8-25(32)27(34)12-18/h1-8,11-14,28-29,31-34H,9-10H2
InChIKeyUUMMRFJGRKGIDX-UHFFFAOYSA-N
XLogP4.61
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.47
LogP ≤ 54.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2-(3,4-dihydroxyphenyl)-4-hydroxyphenyl]propan-2-one?
The IUPAC name of 1,3-bis[2-(3,4-dihydroxyphenyl)-4-hydroxyphenyl]propan-2-one (CID 67863777) is 1,3-bis[2-(3,4-dihydroxyphenyl)-4-hydroxyphenyl]propan-2-one.
What is the SMILES notation for 1,3-bis[2-(3,4-dihydroxyphenyl)-4-hydroxyphenyl]propan-2-one?
The canonical SMILES for 1,3-bis[2-(3,4-dihydroxyphenyl)-4-hydroxyphenyl]propan-2-one is O=C(Cc1ccc(O)cc1-c1ccc(O)c(O)c1)Cc1ccc(O)cc1-c1ccc(O)c(O)c1.
What is the InChIKey of 1,3-bis[2-(3,4-dihydroxyphenyl)-4-hydroxyphenyl]propan-2-one?
The InChIKey is UUMMRFJGRKGIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22O7/c28-19-5-1-15(22(13-19)17-3-7-24(31)26(33)11-17)9-21(30)10-16-2-6-20(29)14-23(16)18-4-8-25(32)27(34)12-18/h1-8,11-14,28-29,31-34H,9-10H2.
What are the key properties of 1,3-bis[2-(3,4-dihydroxyphenyl)-4-hydroxyphenyl]propan-2-one?
1,3-bis[2-(3,4-dihydroxyphenyl)-4-hydroxyphenyl]propan-2-one has a molecular weight of 458.47 g/mol, XLogP of 4.61, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2-(3,4-dihydroxyphenyl)-4-hydroxyphenyl]propan-2-one is sourced from PubChem (CID 67863777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).