2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2-phenylethylamino)methyl]chromen-4-one

C24H21NO7 — CID 118720185

IUPAC2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2-phenylethylamino)methyl]chromen-4-one
SMILESO=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(CNCCc3ccccc3)c(O)cc(O)c12
InChIInChI=1S/C24H21NO7/c26-16-7-6-14(10-18(16)28)23-22(31)21(30)20-19(29)11-17(27)15(24(20)32-23)12-25-9-8-13-4-2-1-3-5-13/h1-7,10-11,25-29,31H,8-9,12H2
InChIKeyBQCFSEREEIJYBJ-UHFFFAOYSA-N
MW435.43 g/mol
LogP3.32
Rot. Bonds6

About 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2-phenylethylamino)methyl]chromen-4-one

2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2-phenylethylamino)methyl]chromen-4-one (PubChem CID 118720185) has the molecular formula C24H21NO7 and a molecular weight of 435.43 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2-phenylethylamino)methyl]chromen-4-one.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2-phenylethylamino)methyl]chromen-4-one
PubChem CID118720185
Molecular FormulaC24H21NO7
Molecular Weight435.43 g/mol
Exact Mass435.13
IUPAC Name2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2-phenylethylamino)methyl]chromen-4-one
SMILESO=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(CNCCc3ccccc3)c(O)cc(O)c12
InChIInChI=1S/C24H21NO7/c26-16-7-6-14(10-18(16)28)23-22(31)21(30)20-19(29)11-17(27)15(24(20)32-23)12-25-9-8-13-4-2-1-3-5-13/h1-7,10-11,25-29,31H,8-9,12H2
InChIKeyBQCFSEREEIJYBJ-UHFFFAOYSA-N
XLogP3.32
TPSA143.39 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.43
LogP ≤ 53.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dihydroxyphenyl)-3,5,7,8-tetrahydroxychromen-4-one
CID 5280647
8-bromo-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
CID 56617277
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-(morpholin-4-ylmethyl)chromen-4-one
CID 44578210
8-(2-aminoethyl)-3,5,7-trihydroxy-2-phenylchromen-4-one;ethane
CID 144894370
2-(3,4-dihydroxyphenyl)-8-[[2-[[2-(3,4-diiodophenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]methyl-methylamino]ethyl-methylamino]methyl]-3,5,7-trihydroxychromen-4-one
CID 90289804
methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-phenylpropanoate
CID 71825717
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-8-methylchromen-4-one
CID 46913430
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-3-enyl)chromen-4-one
CID 175833714
methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-(4-hydroxyphenyl)propanoate
CID 71826999
methyl (3S)-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-pyridin-4-ylpropanoate
CID 97488541
methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-(furan-2-yl)propanoate
CID 71827367
7-[(2-bromophenoxy)methyl]-2-(3,4-dihydroxyphenyl)-3,5-dihydroxychromen-4-one
CID 174676079

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2-phenylethylamino)methyl]chromen-4-one?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2-phenylethylamino)methyl]chromen-4-one (CID 118720185) is 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2-phenylethylamino)methyl]chromen-4-one.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2-phenylethylamino)methyl]chromen-4-one?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2-phenylethylamino)methyl]chromen-4-one is O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(CNCCc3ccccc3)c(O)cc(O)c12.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2-phenylethylamino)methyl]chromen-4-one?
The InChIKey is BQCFSEREEIJYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO7/c26-16-7-6-14(10-18(16)28)23-22(31)21(30)20-19(29)11-17(27)15(24(20)32-23)12-25-9-8-13-4-2-1-3-5-13/h1-7,10-11,25-29,31H,8-9,12H2.
What are the key properties of 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2-phenylethylamino)methyl]chromen-4-one?
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2-phenylethylamino)methyl]chromen-4-one has a molecular weight of 435.43 g/mol, XLogP of 3.32, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2-phenylethylamino)methyl]chromen-4-one is sourced from PubChem (CID 118720185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).