3,5,7-trihydroxy-2-(4-methoxyphenyl)-8-(3-methylbuta-1,3-dienyl)chromen-4-one

C21H18O6 — CID 164909835

IUPAC3,5,7-trihydroxy-2-(4-methoxyphenyl)-8-(3-methylbuta-1,3-dienyl)chromen-4-one
SMILESC=C(C)C=Cc1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(OC)cc3)oc12
InChIInChI=1S/C21H18O6/c1-11(2)4-9-14-15(22)10-16(23)17-18(24)19(25)20(27-21(14)17)12-5-7-13(26-3)8-6-12/h4-10,22-23,25H,1H2,2-3H3
InChIKeyKIGYDSFSEVCXEP-UHFFFAOYSA-N
MW366.37 g/mol
LogP4.17
Rot. Bonds4

About 3,5,7-trihydroxy-2-(4-methoxyphenyl)-8-(3-methylbuta-1,3-dienyl)chromen-4-one

3,5,7-trihydroxy-2-(4-methoxyphenyl)-8-(3-methylbuta-1,3-dienyl)chromen-4-one (PubChem CID 164909835) has the molecular formula C21H18O6 and a molecular weight of 366.37 g/mol. Its IUPAC name is 3,5,7-trihydroxy-2-(4-methoxyphenyl)-8-(3-methylbuta-1,3-dienyl)chromen-4-one.

Molecular Properties

Compound Name3,5,7-trihydroxy-2-(4-methoxyphenyl)-8-(3-methylbuta-1,3-dienyl)chromen-4-one
PubChem CID164909835
Molecular FormulaC21H18O6
Molecular Weight366.37 g/mol
Exact Mass366.11
IUPAC Name3,5,7-trihydroxy-2-(4-methoxyphenyl)-8-(3-methylbuta-1,3-dienyl)chromen-4-one
SMILESC=C(C)C=Cc1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(OC)cc3)oc12
InChIInChI=1S/C21H18O6/c1-11(2)4-9-14-15(22)10-16(23)17-18(24)19(25)20(27-21(14)17)12-5-7-13(26-3)8-6-12/h4-10,22-23,25H,1H2,2-3H3
InChIKeyKIGYDSFSEVCXEP-UHFFFAOYSA-N
XLogP4.17
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[3,5,7-trihydroxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]acetamide
CID 126595540
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(2-methylprop-1-enyl)chromen-4-one
CID 11645805
3,5-dihydroxy-2-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)-8-(3-methylbut-2-enyl)chromen-4-one
CID 53492213
3,6-dihydroxy-5,7,8-trimethoxy-2-(4-methoxyphenyl)chromen-4-one
CID 10643114
iodo(tritio)methane;3,5,7-trihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-methoxyphenyl)chromen-4-one
CID 159326427
3,5-dihydroxy-2-(4-methoxyphenyl)-8,8-dimethylpyrano[2,3-h]chromen-4-one
CID 102440104
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-3-enyl)chromen-4-one
CID 175833714
3,5,7,8-tetrahydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 15907673
3,5,7,8-tetrahydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one
CID 90744052
3,5-dihydroxy-2-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-4-one
CID 102132811
3-hydroxy-2-(4-methoxyphenyl)cyclohepta[b]pyran-4,9-dione
CID 850149
3,5-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 14187155

Frequently Asked Questions

What is the IUPAC name of 3,5,7-trihydroxy-2-(4-methoxyphenyl)-8-(3-methylbuta-1,3-dienyl)chromen-4-one?
The IUPAC name of 3,5,7-trihydroxy-2-(4-methoxyphenyl)-8-(3-methylbuta-1,3-dienyl)chromen-4-one (CID 164909835) is 3,5,7-trihydroxy-2-(4-methoxyphenyl)-8-(3-methylbuta-1,3-dienyl)chromen-4-one.
What is the SMILES notation for 3,5,7-trihydroxy-2-(4-methoxyphenyl)-8-(3-methylbuta-1,3-dienyl)chromen-4-one?
The canonical SMILES for 3,5,7-trihydroxy-2-(4-methoxyphenyl)-8-(3-methylbuta-1,3-dienyl)chromen-4-one is C=C(C)C=Cc1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(OC)cc3)oc12.
What is the InChIKey of 3,5,7-trihydroxy-2-(4-methoxyphenyl)-8-(3-methylbuta-1,3-dienyl)chromen-4-one?
The InChIKey is KIGYDSFSEVCXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O6/c1-11(2)4-9-14-15(22)10-16(23)17-18(24)19(25)20(27-21(14)17)12-5-7-13(26-3)8-6-12/h4-10,22-23,25H,1H2,2-3H3.
What are the key properties of 3,5,7-trihydroxy-2-(4-methoxyphenyl)-8-(3-methylbuta-1,3-dienyl)chromen-4-one?
3,5,7-trihydroxy-2-(4-methoxyphenyl)-8-(3-methylbuta-1,3-dienyl)chromen-4-one has a molecular weight of 366.37 g/mol, XLogP of 4.17, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,7-trihydroxy-2-(4-methoxyphenyl)-8-(3-methylbuta-1,3-dienyl)chromen-4-one is sourced from PubChem (CID 164909835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).