3-phenyl-1-(2,4,5-trihydroxy-3-methoxyphenyl)propan-1-one

C16H16O5 — CID 162898862

IUPAC3-phenyl-1-(2,4,5-trihydroxy-3-methoxyphenyl)propan-1-one
SMILESCOc1c(O)c(O)cc(C(=O)CCc2ccccc2)c1O
InChIInChI=1S/C16H16O5/c1-21-16-14(19)11(9-13(18)15(16)20)12(17)8-7-10-5-3-2-4-6-10/h2-6,9,18-20H,7-8H2,1H3
InChIKeyJNGLPVFMAAXRRH-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.63
Rot. Bonds5

About 3-phenyl-1-(2,4,5-trihydroxy-3-methoxyphenyl)propan-1-one

3-phenyl-1-(2,4,5-trihydroxy-3-methoxyphenyl)propan-1-one (PubChem CID 162898862) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is 3-phenyl-1-(2,4,5-trihydroxy-3-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name3-phenyl-1-(2,4,5-trihydroxy-3-methoxyphenyl)propan-1-one
PubChem CID162898862
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Name3-phenyl-1-(2,4,5-trihydroxy-3-methoxyphenyl)propan-1-one
SMILESCOc1c(O)c(O)cc(C(=O)CCc2ccccc2)c1O
InChIInChI=1S/C16H16O5/c1-21-16-14(19)11(9-13(18)15(16)20)12(17)8-7-10-5-3-2-4-6-10/h2-6,9,18-20H,7-8H2,1H3
InChIKeyJNGLPVFMAAXRRH-UHFFFAOYSA-N
XLogP2.63
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dihydroxy-3-methoxyphenyl)-3-phenylpropan-1-one
CID 86236273
1-(2-hydroxy-3-methoxyphenyl)-3-phenylpropan-1-one
CID 12503889
1-(4-hydroxy-2-methoxyphenyl)-3-phenylpropan-1-one
CID 42607666
1-(2-hydroxy-4,6-dimethoxy-3-methylphenyl)-3-phenylpropan-1-one
CID 15747330
1-(2-methoxy-3,4-dimethylphenyl)-4-phenylbutan-1-one
CID 103434986
1-(3-fluoro-2-methylphenyl)-3-phenylpropan-1-one
CID 146006893
CID 87284936
CID 87284936
1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-phenylpropan-1-one
CID 146009331
1-(3-fluoro-4-methoxyphenyl)-3-phenylpropan-1-one
CID 43474033
1-naphthalen-1-yl-3-phenylpropan-1-one
CID 20764678
1-(4-hydroxy-3-methoxy-2-nitrophenyl)-4-phenylbutan-1-one
CID 11623825
1-(2,5-dimethylthiophen-3-yl)-3-phenylpropan-1-one
CID 43161377

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-(2,4,5-trihydroxy-3-methoxyphenyl)propan-1-one?
The IUPAC name of 3-phenyl-1-(2,4,5-trihydroxy-3-methoxyphenyl)propan-1-one (CID 162898862) is 3-phenyl-1-(2,4,5-trihydroxy-3-methoxyphenyl)propan-1-one.
What is the SMILES notation for 3-phenyl-1-(2,4,5-trihydroxy-3-methoxyphenyl)propan-1-one?
The canonical SMILES for 3-phenyl-1-(2,4,5-trihydroxy-3-methoxyphenyl)propan-1-one is COc1c(O)c(O)cc(C(=O)CCc2ccccc2)c1O.
What is the InChIKey of 3-phenyl-1-(2,4,5-trihydroxy-3-methoxyphenyl)propan-1-one?
The InChIKey is JNGLPVFMAAXRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5/c1-21-16-14(19)11(9-13(18)15(16)20)12(17)8-7-10-5-3-2-4-6-10/h2-6,9,18-20H,7-8H2,1H3.
What are the key properties of 3-phenyl-1-(2,4,5-trihydroxy-3-methoxyphenyl)propan-1-one?
3-phenyl-1-(2,4,5-trihydroxy-3-methoxyphenyl)propan-1-one has a molecular weight of 288.30 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-(2,4,5-trihydroxy-3-methoxyphenyl)propan-1-one is sourced from PubChem (CID 162898862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).