5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)-2-pyridin-3-ylchromen-4-one

C25H27NO5 — CID 57405049

IUPAC5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)-2-pyridin-3-ylchromen-4-one
SMILESCOc1c(-c2cccnc2)oc2c(CC=C(C)C)c(O)c(CC=C(C)C)c(O)c2c1=O
InChIInChI=1S/C25H27NO5/c1-14(2)8-10-17-20(27)18(11-9-15(3)4)24-19(21(17)28)22(29)25(30-5)23(31-24)16-7-6-12-26-13-16/h6-9,12-13,27-28H,10-11H2,1-5H3
InChIKeyHZBJKEHHAYYPDI-UHFFFAOYSA-N
MW421.49 g/mol
LogP5.29
Rot. Bonds6

About 5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)-2-pyridin-3-ylchromen-4-one

5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)-2-pyridin-3-ylchromen-4-one (PubChem CID 57405049) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is 5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)-2-pyridin-3-ylchromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)-2-pyridin-3-ylchromen-4-one
PubChem CID57405049
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Name5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)-2-pyridin-3-ylchromen-4-one
SMILESCOc1c(-c2cccnc2)oc2c(CC=C(C)C)c(O)c(CC=C(C)C)c(O)c2c1=O
InChIInChI=1S/C25H27NO5/c1-14(2)8-10-17-20(27)18(11-9-15(3)4)24-19(21(17)28)22(29)25(30-5)23(31-24)16-7-6-12-26-13-16/h6-9,12-13,27-28H,10-11H2,1-5H3
InChIKeyHZBJKEHHAYYPDI-UHFFFAOYSA-N
XLogP5.29
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.49
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluoro-3-methoxyphenyl)-5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one
CID 57405210
4-[5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromen-2-yl]benzamide
CID 57406233
2-(4-bromophenyl)-5,7-dihydroxy-3-methoxy-8-(3-methylbut-2-enyl)chromen-4-one
CID 71660987
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one
CID 1849
3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one
CID 10599726
7-hydroxy-3,5-dimethoxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
CID 24880410
3,5,7,8-tetrahydroxy-6-(3-methylbut-2-enyl)-2-phenylchromen-4-one
CID 626962
3,8-dihydroxy-2,4-dimethoxy-1-(3-methylbut-2-enyl)xanthen-9-one
CID 11537710
5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one
CID 141445639
3,5,7-trihydroxy-6,8-bis(3-methylbut-2-enyl)-2-[4-(2-methyltetrazol-5-yl)phenyl]chromen-4-one
CID 136506816
(E)-4-[3-[(E)-3-carboxyprop-2-enoxy]-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxochromen-7-yl]oxybut-2-enoic acid
CID 122181133
1,3,6-trihydroxy-5-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one
CID 14886043

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)-2-pyridin-3-ylchromen-4-one?
The IUPAC name of 5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)-2-pyridin-3-ylchromen-4-one (CID 57405049) is 5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)-2-pyridin-3-ylchromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)-2-pyridin-3-ylchromen-4-one?
The canonical SMILES for 5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)-2-pyridin-3-ylchromen-4-one is COc1c(-c2cccnc2)oc2c(CC=C(C)C)c(O)c(CC=C(C)C)c(O)c2c1=O.
What is the InChIKey of 5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)-2-pyridin-3-ylchromen-4-one?
The InChIKey is HZBJKEHHAYYPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO5/c1-14(2)8-10-17-20(27)18(11-9-15(3)4)24-19(21(17)28)22(29)25(30-5)23(31-24)16-7-6-12-26-13-16/h6-9,12-13,27-28H,10-11H2,1-5H3.
What are the key properties of 5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)-2-pyridin-3-ylchromen-4-one?
5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)-2-pyridin-3-ylchromen-4-one has a molecular weight of 421.49 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)-2-pyridin-3-ylchromen-4-one is sourced from PubChem (CID 57405049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).