2-phenyl-1-[2-[(2,3,4-trihydroxyphenyl)methyl]phenyl]ethanone

C21H18O4 — CID 140998158

IUPAC2-phenyl-1-[2-[(2,3,4-trihydroxyphenyl)methyl]phenyl]ethanone
SMILESO=C(Cc1ccccc1)c1ccccc1Cc1ccc(O)c(O)c1O
InChIInChI=1S/C21H18O4/c22-18-11-10-16(20(24)21(18)25)13-15-8-4-5-9-17(15)19(23)12-14-6-2-1-3-7-14/h1-11,22,24-25H,12-13H2
InChIKeyYKCVRPNEWBFSEU-UHFFFAOYSA-N
MW334.37 g/mol
LogP3.82
Rot. Bonds5

About 2-phenyl-1-[2-[(2,3,4-trihydroxyphenyl)methyl]phenyl]ethanone

2-phenyl-1-[2-[(2,3,4-trihydroxyphenyl)methyl]phenyl]ethanone (PubChem CID 140998158) has the molecular formula C21H18O4 and a molecular weight of 334.37 g/mol. Its IUPAC name is 2-phenyl-1-[2-[(2,3,4-trihydroxyphenyl)methyl]phenyl]ethanone.

Molecular Properties

Compound Name2-phenyl-1-[2-[(2,3,4-trihydroxyphenyl)methyl]phenyl]ethanone
PubChem CID140998158
Molecular FormulaC21H18O4
Molecular Weight334.37 g/mol
Exact Mass334.12
IUPAC Name2-phenyl-1-[2-[(2,3,4-trihydroxyphenyl)methyl]phenyl]ethanone
SMILESO=C(Cc1ccccc1)c1ccccc1Cc1ccc(O)c(O)c1O
InChIInChI=1S/C21H18O4/c22-18-11-10-16(20(24)21(18)25)13-15-8-4-5-9-17(15)19(23)12-14-6-2-1-3-7-14/h1-11,22,24-25H,12-13H2
InChIKeyYKCVRPNEWBFSEU-UHFFFAOYSA-N
XLogP3.82
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 2-phenyl-1-[2-[(2,3,4-trihydroxyphenyl)methyl]phenyl]ethanone?
The IUPAC name of 2-phenyl-1-[2-[(2,3,4-trihydroxyphenyl)methyl]phenyl]ethanone (CID 140998158) is 2-phenyl-1-[2-[(2,3,4-trihydroxyphenyl)methyl]phenyl]ethanone.
What is the SMILES notation for 2-phenyl-1-[2-[(2,3,4-trihydroxyphenyl)methyl]phenyl]ethanone?
The canonical SMILES for 2-phenyl-1-[2-[(2,3,4-trihydroxyphenyl)methyl]phenyl]ethanone is O=C(Cc1ccccc1)c1ccccc1Cc1ccc(O)c(O)c1O.
What is the InChIKey of 2-phenyl-1-[2-[(2,3,4-trihydroxyphenyl)methyl]phenyl]ethanone?
The InChIKey is YKCVRPNEWBFSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O4/c22-18-11-10-16(20(24)21(18)25)13-15-8-4-5-9-17(15)19(23)12-14-6-2-1-3-7-14/h1-11,22,24-25H,12-13H2.
What are the key properties of 2-phenyl-1-[2-[(2,3,4-trihydroxyphenyl)methyl]phenyl]ethanone?
2-phenyl-1-[2-[(2,3,4-trihydroxyphenyl)methyl]phenyl]ethanone has a molecular weight of 334.37 g/mol, XLogP of 3.82, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-[2-[(2,3,4-trihydroxyphenyl)methyl]phenyl]ethanone is sourced from PubChem (CID 140998158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).