2-(3-fluoro-4-hydroxyphenyl)-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4H-chromene-5,7-diol

C26H29FO5 — CID 141291782

IUPAC2-(3-fluoro-4-hydroxyphenyl)-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4H-chromene-5,7-diol
SMILESCOC1=C(c2ccc(O)c(F)c2)Oc2c(CC=C(C)C)c(O)c(CC=C(C)C)c(O)c2C1
InChIInChI=1S/C26H29FO5/c1-14(2)6-9-17-23(29)18(10-7-15(3)4)26-19(24(17)30)13-22(31-5)25(32-26)16-8-11-21(28)20(27)12-16/h6-8,11-12,28-30H,9-10,13H2,1-5H3
InChIKeyABCXRGZNBFWOTQ-UHFFFAOYSA-N
MW440.51 g/mol
LogP5.91
Rot. Bonds6

About 2-(3-fluoro-4-hydroxyphenyl)-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4H-chromene-5,7-diol

2-(3-fluoro-4-hydroxyphenyl)-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4H-chromene-5,7-diol (PubChem CID 141291782) has the molecular formula C26H29FO5 and a molecular weight of 440.51 g/mol. Its IUPAC name is 2-(3-fluoro-4-hydroxyphenyl)-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4H-chromene-5,7-diol.

Molecular Properties

Compound Name2-(3-fluoro-4-hydroxyphenyl)-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4H-chromene-5,7-diol
PubChem CID141291782
Molecular FormulaC26H29FO5
Molecular Weight440.51 g/mol
Exact Mass440.20
IUPAC Name2-(3-fluoro-4-hydroxyphenyl)-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4H-chromene-5,7-diol
SMILESCOC1=C(c2ccc(O)c(F)c2)Oc2c(CC=C(C)C)c(O)c(CC=C(C)C)c(O)c2C1
InChIInChI=1S/C26H29FO5/c1-14(2)6-9-17-23(29)18(10-7-15(3)4)26-19(24(17)30)13-22(31-5)25(32-26)16-8-11-21(28)20(27)12-16/h6-8,11-12,28-30H,9-10,13H2,1-5H3
InChIKeyABCXRGZNBFWOTQ-UHFFFAOYSA-N
XLogP5.91
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.51
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-difluorophenyl)-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4H-chromene-5,7-diol
CID 141291769
2-(3,4-difluorophenyl)-6,8-bis(3-methylbut-2-enyl)-4H-chromene-3,5,7-triol
CID 141445640
3-(3,4-dihydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-5,7-diol
CID 175554352
3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one
CID 10599726
2-(4-fluoro-3-methoxyphenyl)-5,7-dihydroxy-3-methoxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one
CID 57405210
5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one
CID 15719494
5-(2-ethenyl-6-fluorophenyl)-3-methoxy-2-(3-methylbut-2-enyl)phenol
CID 141326802
5-methoxy-2-(3-methylbut-2-enyl)benzene-1,3-diol
CID 91064206
2-fluoro-4-(3-fluoro-4-hydroxyphenyl)phenol
CID 520956
2,3,5,6-tetrakis(3-methylbut-2-enyl)benzene-1,4-diol
CID 91460835
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 42608077
2-fluoro-4-(3-methylbut-2-enoxy)phenol
CID 19816519

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-hydroxyphenyl)-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4H-chromene-5,7-diol?
The IUPAC name of 2-(3-fluoro-4-hydroxyphenyl)-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4H-chromene-5,7-diol (CID 141291782) is 2-(3-fluoro-4-hydroxyphenyl)-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4H-chromene-5,7-diol.
What is the SMILES notation for 2-(3-fluoro-4-hydroxyphenyl)-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4H-chromene-5,7-diol?
The canonical SMILES for 2-(3-fluoro-4-hydroxyphenyl)-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4H-chromene-5,7-diol is COC1=C(c2ccc(O)c(F)c2)Oc2c(CC=C(C)C)c(O)c(CC=C(C)C)c(O)c2C1.
What is the InChIKey of 2-(3-fluoro-4-hydroxyphenyl)-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4H-chromene-5,7-diol?
The InChIKey is ABCXRGZNBFWOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FO5/c1-14(2)6-9-17-23(29)18(10-7-15(3)4)26-19(24(17)30)13-22(31-5)25(32-26)16-8-11-21(28)20(27)12-16/h6-8,11-12,28-30H,9-10,13H2,1-5H3.
What are the key properties of 2-(3-fluoro-4-hydroxyphenyl)-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4H-chromene-5,7-diol?
2-(3-fluoro-4-hydroxyphenyl)-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4H-chromene-5,7-diol has a molecular weight of 440.51 g/mol, XLogP of 5.91, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-hydroxyphenyl)-3-methoxy-6,8-bis(3-methylbut-2-enyl)-4H-chromene-5,7-diol is sourced from PubChem (CID 141291782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).