[2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-8-methoxy-4-oxochromen-3-yl] 2-methylbut-2-enoate

C23H22O9 — CID 74978560

IUPAC[2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-8-methoxy-4-oxochromen-3-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)Oc1c(-c2ccc(OC)c(OC)c2)oc2c(OC)c(O)cc(O)c2c1=O
InChIInChI=1S/C23H22O9/c1-6-11(2)23(27)32-22-18(26)17-13(24)10-14(25)20(30-5)21(17)31-19(22)12-7-8-15(28-3)16(9-12)29-4/h6-10,24-25H,1-5H3
InChIKeyNSTVGBOIHUUJLX-UHFFFAOYSA-N
MW442.42 g/mol
LogP3.77
Rot. Bonds6

About [2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-8-methoxy-4-oxochromen-3-yl] 2-methylbut-2-enoate

[2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-8-methoxy-4-oxochromen-3-yl] 2-methylbut-2-enoate (PubChem CID 74978560) has the molecular formula C23H22O9 and a molecular weight of 442.42 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-8-methoxy-4-oxochromen-3-yl] 2-methylbut-2-enoate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-8-methoxy-4-oxochromen-3-yl] 2-methylbut-2-enoate
PubChem CID74978560
Molecular FormulaC23H22O9
Molecular Weight442.42 g/mol
Exact Mass442.13
IUPAC Name[2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-8-methoxy-4-oxochromen-3-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)Oc1c(-c2ccc(OC)c(OC)c2)oc2c(OC)c(O)cc(O)c2c1=O
InChIInChI=1S/C23H22O9/c1-6-11(2)23(27)32-22-18(26)17-13(24)10-14(25)20(30-5)21(17)31-19(22)12-7-8-15(28-3)16(9-12)29-4/h6-10,24-25H,1-5H3
InChIKeyNSTVGBOIHUUJLX-UHFFFAOYSA-N
XLogP3.77
TPSA124.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5,7-dihydroxy-3-methoxy-4-oxo-2-phenylchromen-8-yl) (Z)-2-methylbut-2-enoate
CID 14583402
2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-3-methoxy-8-methylchromen-4-one
CID 146500533
5-hydroxy-3,7,8-trimethoxy-2-(4-methoxy-3-methylphenyl)chromen-4-one
CID 162848461
2-(3,4-dimethoxyphenyl)-5-hydroxy-3,7-dimethoxychromen-4-one;methoxymethane
CID 68984342
2-(2,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-8-methoxychromen-4-one
CID 163060449
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-methoxy-4-oxochromen-3-olate
CID 25201769
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one
CID 14375134
3,5,7,8-tetrahydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one
CID 90744052
3,5,7,8-tetrahydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 15907673
2-(3,4-dimethoxyphenyl)-5,6-dihydroxy-3,7-dimethoxychromen-4-one
CID 14376225
[4-(5-hydroxy-3,6,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] acetate
CID 124519226
2-(3,4-dihydroxyphenyl)-5-hydroxy-7,8-dimethoxy-3-methylchromen-4-one
CID 14873686

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-8-methoxy-4-oxochromen-3-yl] 2-methylbut-2-enoate?
The IUPAC name of [2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-8-methoxy-4-oxochromen-3-yl] 2-methylbut-2-enoate (CID 74978560) is [2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-8-methoxy-4-oxochromen-3-yl] 2-methylbut-2-enoate.
What is the SMILES notation for [2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-8-methoxy-4-oxochromen-3-yl] 2-methylbut-2-enoate?
The canonical SMILES for [2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-8-methoxy-4-oxochromen-3-yl] 2-methylbut-2-enoate is CC=C(C)C(=O)Oc1c(-c2ccc(OC)c(OC)c2)oc2c(OC)c(O)cc(O)c2c1=O.
What is the InChIKey of [2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-8-methoxy-4-oxochromen-3-yl] 2-methylbut-2-enoate?
The InChIKey is NSTVGBOIHUUJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O9/c1-6-11(2)23(27)32-22-18(26)17-13(24)10-14(25)20(30-5)21(17)31-19(22)12-7-8-15(28-3)16(9-12)29-4/h6-10,24-25H,1-5H3.
What are the key properties of [2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-8-methoxy-4-oxochromen-3-yl] 2-methylbut-2-enoate?
[2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-8-methoxy-4-oxochromen-3-yl] 2-methylbut-2-enoate has a molecular weight of 442.42 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-8-methoxy-4-oxochromen-3-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 74978560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).