2-(4-fluoro-3-methoxyphenyl)-5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one

C27H29FO6 — CID 57405210

IUPAC2-(4-fluoro-3-methoxyphenyl)-5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one
SMILESCOc1cc(-c2oc3c(CC=C(C)C)c(O)c(CC=C(C)C)c(O)c3c(=O)c2OC)ccc1F
InChIInChI=1S/C27H29FO6/c1-14(2)7-10-17-22(29)18(11-8-15(3)4)26-21(23(17)30)24(31)27(33-6)25(34-26)16-9-12-19(28)20(13-16)32-5/h7-9,12-13,29-30H,10-11H2,1-6H3
InChIKeySZLSKNBIWOZTFD-UHFFFAOYSA-N
MW468.52 g/mol
LogP6.04
Rot. Bonds7

About 2-(4-fluoro-3-methoxyphenyl)-5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one

2-(4-fluoro-3-methoxyphenyl)-5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one (PubChem CID 57405210) has the molecular formula C27H29FO6 and a molecular weight of 468.52 g/mol. Its IUPAC name is 2-(4-fluoro-3-methoxyphenyl)-5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one.

Molecular Properties

Compound Name2-(4-fluoro-3-methoxyphenyl)-5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one
PubChem CID57405210
Molecular FormulaC27H29FO6
Molecular Weight468.52 g/mol
Exact Mass468.19
IUPAC Name2-(4-fluoro-3-methoxyphenyl)-5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one
SMILESCOc1cc(-c2oc3c(CC=C(C)C)c(O)c(CC=C(C)C)c(O)c3c(=O)c2OC)ccc1F
InChIInChI=1S/C27H29FO6/c1-14(2)7-10-17-22(29)18(11-8-15(3)4)26-21(23(17)30)24(31)27(33-6)25(34-26)16-9-12-19(28)20(13-16)32-5/h7-9,12-13,29-30H,10-11H2,1-6H3
InChIKeySZLSKNBIWOZTFD-UHFFFAOYSA-N
XLogP6.04
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.52
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(4-fluoro-3-methoxyphenyl)-5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one with MolForge

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Related Compounds

3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one
CID 10599726
4-[5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromen-2-yl]benzamide
CID 57406233
4-[5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4-oxochromen-2-yl]-2-ethylbenzoic acid
CID 57406955
5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)-2-pyridin-3-ylchromen-4-one
CID 57405049
7-hydroxy-3,5-dimethoxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
CID 24880410
2-(4-chlorophenyl)-3,5,7-trihydroxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one
CID 57404695
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
5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one
CID 15719494
5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one
CID 141445639
2-(4-fluoro-3-methoxyphenyl)-3-methoxybenzo[h]chromen-4-one
CID 73349189
5,7-dihydroxy-8-(3-methylbut-2-enyl)-2-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 44562556

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-3-methoxyphenyl)-5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one?
The IUPAC name of 2-(4-fluoro-3-methoxyphenyl)-5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one (CID 57405210) is 2-(4-fluoro-3-methoxyphenyl)-5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one.
What is the SMILES notation for 2-(4-fluoro-3-methoxyphenyl)-5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one?
The canonical SMILES for 2-(4-fluoro-3-methoxyphenyl)-5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one is COc1cc(-c2oc3c(CC=C(C)C)c(O)c(CC=C(C)C)c(O)c3c(=O)c2OC)ccc1F.
What is the InChIKey of 2-(4-fluoro-3-methoxyphenyl)-5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one?
The InChIKey is SZLSKNBIWOZTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FO6/c1-14(2)7-10-17-22(29)18(11-8-15(3)4)26-21(23(17)30)24(31)27(33-6)25(34-26)16-9-12-19(28)20(13-16)32-5/h7-9,12-13,29-30H,10-11H2,1-6H3.
What are the key properties of 2-(4-fluoro-3-methoxyphenyl)-5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one?
2-(4-fluoro-3-methoxyphenyl)-5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one has a molecular weight of 468.52 g/mol, XLogP of 6.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-3-methoxyphenyl)-5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one is sourced from PubChem (CID 57405210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).