1-[4-[2-[4-(2,2-dihydroxyacetyl)phenyl]ethyl]phenyl]-2,2-dihydroxyethanone

C18H18O6 — CID 5273910

IUPAC1-[4-[2-[4-(2,2-dihydroxyacetyl)phenyl]ethyl]phenyl]-2,2-dihydroxyethanone
SMILESO=C(c1ccc(CCc2ccc(C(=O)C(O)O)cc2)cc1)C(O)O
InChIInChI=1S/C18H18O6/c19-15(17(21)22)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(20)18(23)24/h3-10,17-18,21-24H,1-2H2
InChIKeyWCDSZNOLINNGSO-UHFFFAOYSA-N
MW330.34 g/mol
LogP0.46
Rot. Bonds7

About 1-[4-[2-[4-(2,2-dihydroxyacetyl)phenyl]ethyl]phenyl]-2,2-dihydroxyethanone

1-[4-[2-[4-(2,2-dihydroxyacetyl)phenyl]ethyl]phenyl]-2,2-dihydroxyethanone (PubChem CID 5273910) has the molecular formula C18H18O6 and a molecular weight of 330.34 g/mol. Its IUPAC name is 1-[4-[2-[4-(2,2-dihydroxyacetyl)phenyl]ethyl]phenyl]-2,2-dihydroxyethanone.

Molecular Properties

Compound Name1-[4-[2-[4-(2,2-dihydroxyacetyl)phenyl]ethyl]phenyl]-2,2-dihydroxyethanone
PubChem CID5273910
Molecular FormulaC18H18O6
Molecular Weight330.34 g/mol
Exact Mass330.11
IUPAC Name1-[4-[2-[4-(2,2-dihydroxyacetyl)phenyl]ethyl]phenyl]-2,2-dihydroxyethanone
SMILESO=C(c1ccc(CCc2ccc(C(=O)C(O)O)cc2)cc1)C(O)O
InChIInChI=1S/C18H18O6/c19-15(17(21)22)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(20)18(23)24/h3-10,17-18,21-24H,1-2H2
InChIKeyWCDSZNOLINNGSO-UHFFFAOYSA-N
XLogP0.46
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 50.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(2,2-dihydroxyacetyl)phenyl]ethyl]phenyl]-2,2-dihydroxyethanone?
The IUPAC name of 1-[4-[2-[4-(2,2-dihydroxyacetyl)phenyl]ethyl]phenyl]-2,2-dihydroxyethanone (CID 5273910) is 1-[4-[2-[4-(2,2-dihydroxyacetyl)phenyl]ethyl]phenyl]-2,2-dihydroxyethanone.
What is the SMILES notation for 1-[4-[2-[4-(2,2-dihydroxyacetyl)phenyl]ethyl]phenyl]-2,2-dihydroxyethanone?
The canonical SMILES for 1-[4-[2-[4-(2,2-dihydroxyacetyl)phenyl]ethyl]phenyl]-2,2-dihydroxyethanone is O=C(c1ccc(CCc2ccc(C(=O)C(O)O)cc2)cc1)C(O)O.
What is the InChIKey of 1-[4-[2-[4-(2,2-dihydroxyacetyl)phenyl]ethyl]phenyl]-2,2-dihydroxyethanone?
The InChIKey is WCDSZNOLINNGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O6/c19-15(17(21)22)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(20)18(23)24/h3-10,17-18,21-24H,1-2H2.
What are the key properties of 1-[4-[2-[4-(2,2-dihydroxyacetyl)phenyl]ethyl]phenyl]-2,2-dihydroxyethanone?
1-[4-[2-[4-(2,2-dihydroxyacetyl)phenyl]ethyl]phenyl]-2,2-dihydroxyethanone has a molecular weight of 330.34 g/mol, XLogP of 0.46, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-(2,2-dihydroxyacetyl)phenyl]ethyl]phenyl]-2,2-dihydroxyethanone is sourced from PubChem (CID 5273910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).