2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-3-[(2E)-5-methylhexa-2,4-dienyl]chromen-4-one

C24H24O6 — CID 25116816

IUPAC2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-3-[(2E)-5-methylhexa-2,4-dienyl]chromen-4-one
SMILESCOc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2C/C=C/C=C(C)C)cc1OC
InChIInChI=1S/C24H24O6/c1-14(2)7-5-6-8-17-23(27)22-18(26)12-16(25)13-21(22)30-24(17)15-9-10-19(28-3)20(11-15)29-4/h5-7,9-13,25-26H,8H2,1-4H3/b6-5+
InChIKeyAIYISWKGFLCYHC-AATRIKPKSA-N
MW408.45 g/mol
LogP4.95
Rot. Bonds6

About 2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-3-[(2E)-5-methylhexa-2,4-dienyl]chromen-4-one

2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-3-[(2E)-5-methylhexa-2,4-dienyl]chromen-4-one (PubChem CID 25116816) has the molecular formula C24H24O6 and a molecular weight of 408.45 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-3-[(2E)-5-methylhexa-2,4-dienyl]chromen-4-one.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-3-[(2E)-5-methylhexa-2,4-dienyl]chromen-4-one
PubChem CID25116816
Molecular FormulaC24H24O6
Molecular Weight408.45 g/mol
Exact Mass408.16
IUPAC Name2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-3-[(2E)-5-methylhexa-2,4-dienyl]chromen-4-one
SMILESCOc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2C/C=C/C=C(C)C)cc1OC
InChIInChI=1S/C24H24O6/c1-14(2)7-5-6-8-17-23(27)22-18(26)12-16(25)13-21(22)30-24(17)15-9-10-19(28-3)20(11-15)29-4/h5-7,9-13,25-26H,8H2,1-4H3/b6-5+
InChIKeyAIYISWKGFLCYHC-AATRIKPKSA-N
XLogP4.95
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5,7-dihydroxy-3-[(2E)-5-methylhexa-2,4-dienyl]-2-phenylchromen-4-one
CID 25116115
[5-hydroxy-3-[(2E)-5-methylhexa-2,4-dienyl]-4-oxo-2-phenylchromen-7-yl] methanesulfonate
CID 25116116
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one
CID 91374192
5,7-dihydroxy-2-(4-hydroxy-2-methoxyphenyl)-3-(3-methylbut-2-enyl)chromen-4-one
CID 162859073
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxychromen-4-one
CID 5380905
[2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] sulfate;hydron
CID 173104909
2-(3,4-dimethoxyphenyl)-5-hydroxy-3,7-dimethoxychromen-4-one;methoxymethane
CID 68984342
3,5,7-trihydroxy-2-[3-methoxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 72551449
(2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 5491630
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 13245586
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 51402809
[3,4,5-trihydroxy-6-[2-methoxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl] hydrogen carbonate
CID 68725117

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-3-[(2E)-5-methylhexa-2,4-dienyl]chromen-4-one?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-3-[(2E)-5-methylhexa-2,4-dienyl]chromen-4-one (CID 25116816) is 2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-3-[(2E)-5-methylhexa-2,4-dienyl]chromen-4-one.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-3-[(2E)-5-methylhexa-2,4-dienyl]chromen-4-one?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-3-[(2E)-5-methylhexa-2,4-dienyl]chromen-4-one is COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2C/C=C/C=C(C)C)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-3-[(2E)-5-methylhexa-2,4-dienyl]chromen-4-one?
The InChIKey is AIYISWKGFLCYHC-AATRIKPKSA-N. The full InChI is InChI=1S/C24H24O6/c1-14(2)7-5-6-8-17-23(27)22-18(26)12-16(25)13-21(22)30-24(17)15-9-10-19(28-3)20(11-15)29-4/h5-7,9-13,25-26H,8H2,1-4H3/b6-5+.
What are the key properties of 2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-3-[(2E)-5-methylhexa-2,4-dienyl]chromen-4-one?
2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-3-[(2E)-5-methylhexa-2,4-dienyl]chromen-4-one has a molecular weight of 408.45 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-3-[(2E)-5-methylhexa-2,4-dienyl]chromen-4-one is sourced from PubChem (CID 25116816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).