3,5,6-trihydroxy-2-(2-phenylethyl)chromen-4-one

C17H14O5 — CID 172677966

IUPAC3,5,6-trihydroxy-2-(2-phenylethyl)chromen-4-one
SMILESO=c1c(O)c(CCc2ccccc2)oc2ccc(O)c(O)c12
InChIInChI=1S/C17H14O5/c18-11-7-9-12-14(15(11)19)17(21)16(20)13(22-12)8-6-10-4-2-1-3-5-10/h1-5,7,9,18-20H,6,8H2
InChIKeyPAOBGHLNCBTQIV-UHFFFAOYSA-N
MW298.29 g/mol
LogP2.69
Rot. Bonds3

About 3,5,6-trihydroxy-2-(2-phenylethyl)chromen-4-one

3,5,6-trihydroxy-2-(2-phenylethyl)chromen-4-one (PubChem CID 172677966) has the molecular formula C17H14O5 and a molecular weight of 298.29 g/mol. Its IUPAC name is 3,5,6-trihydroxy-2-(2-phenylethyl)chromen-4-one.

Molecular Properties

Compound Name3,5,6-trihydroxy-2-(2-phenylethyl)chromen-4-one
PubChem CID172677966
Molecular FormulaC17H14O5
Molecular Weight298.29 g/mol
Exact Mass298.08
IUPAC Name3,5,6-trihydroxy-2-(2-phenylethyl)chromen-4-one
SMILESO=c1c(O)c(CCc2ccccc2)oc2ccc(O)c(O)c12
InChIInChI=1S/C17H14O5/c18-11-7-9-12-14(15(11)19)17(21)16(20)13(22-12)8-6-10-4-2-1-3-5-10/h1-5,7,9,18-20H,6,8H2
InChIKeyPAOBGHLNCBTQIV-UHFFFAOYSA-N
XLogP2.69
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 52.69
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'}

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Related Compounds

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CID 10060362
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CID 18546047
benzene;2-phenylethylbenzene
CID 18982764
4-hydroxy-6-(2-phenylethyl)-3-(2-phenylethylsulfanyl)pyran-2-one
CID 70071089
3,5,6-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one
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hafnium;2-phenylethylbenzene
CID 173109801
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2-phenylethylamino)methyl]chromen-4-one
CID 118720185
7-hydroxy-2-(2-phenylethyl)chromen-4-one
CID 10890802
1,3-dihydroxy-7-methoxy-2,8-bis(3-methylbutyl)-6-phenylmethoxyxanthen-9-one
CID 71598419
4-ethenyl-5-(2-phenylethyl)-1,3-dioxol-2-one
CID 141464304
5,6-dihydroxy-2-phenyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 101243894

Frequently Asked Questions

What is the IUPAC name of 3,5,6-trihydroxy-2-(2-phenylethyl)chromen-4-one?
The IUPAC name of 3,5,6-trihydroxy-2-(2-phenylethyl)chromen-4-one (CID 172677966) is 3,5,6-trihydroxy-2-(2-phenylethyl)chromen-4-one.
What is the SMILES notation for 3,5,6-trihydroxy-2-(2-phenylethyl)chromen-4-one?
The canonical SMILES for 3,5,6-trihydroxy-2-(2-phenylethyl)chromen-4-one is O=c1c(O)c(CCc2ccccc2)oc2ccc(O)c(O)c12.
What is the InChIKey of 3,5,6-trihydroxy-2-(2-phenylethyl)chromen-4-one?
The InChIKey is PAOBGHLNCBTQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O5/c18-11-7-9-12-14(15(11)19)17(21)16(20)13(22-12)8-6-10-4-2-1-3-5-10/h1-5,7,9,18-20H,6,8H2.
What are the key properties of 3,5,6-trihydroxy-2-(2-phenylethyl)chromen-4-one?
3,5,6-trihydroxy-2-(2-phenylethyl)chromen-4-one has a molecular weight of 298.29 g/mol, XLogP of 2.69, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6-trihydroxy-2-(2-phenylethyl)chromen-4-one is sourced from PubChem (CID 172677966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).