5-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,4-bis(3-methylbut-2-enyl)benzene-1,3-diol;5-[2-(4-hydroxyphenyl)ethyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol

C43H50O6 — CID 159377748

IUPAC5-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,4-bis(3-methylbut-2-enyl)benzene-1,3-diol;5-[2-(4-hydroxyphenyl)ethyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol
SMILESCC(C)=CCc1c(O)cc(/C=C/c2ccc(O)cc2)c(CC=C(C)C)c1O.CC(C)=CCc1c(O)cc(CCc2ccc(O)cc2)cc1O
InChIInChI=1S/C24H28O3.C19H22O3/c1-16(2)5-13-21-19(10-7-18-8-11-20(25)12-9-18)15-23(26)22(24(21)27)14-6-17(3)4;1-13(2)3-10-17-18(21)11-15(12-19(17)22)5-4-14-6-8-16(20)9-7-14/h5-12,15,25-27H,13-14H2,1-4H3;3,6-9,11-12,20-22H,4-5,10H2,1-2H3/b10-7+;
InChIKeyLKNKLZHYRRRXFO-HCUGZAAXSA-N
MW662.87 g/mol
LogP10.09
Rot. Bonds11

About 5-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,4-bis(3-methylbut-2-enyl)benzene-1,3-diol;5-[2-(4-hydroxyphenyl)ethyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol

5-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,4-bis(3-methylbut-2-enyl)benzene-1,3-diol;5-[2-(4-hydroxyphenyl)ethyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol (PubChem CID 159377748) has the molecular formula C43H50O6 and a molecular weight of 662.87 g/mol. Its IUPAC name is 5-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,4-bis(3-methylbut-2-enyl)benzene-1,3-diol;5-[2-(4-hydroxyphenyl)ethyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol.

Molecular Properties

Compound Name5-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,4-bis(3-methylbut-2-enyl)benzene-1,3-diol;5-[2-(4-hydroxyphenyl)ethyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol
PubChem CID159377748
Molecular FormulaC43H50O6
Molecular Weight662.87 g/mol
Exact Mass662.36
IUPAC Name5-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,4-bis(3-methylbut-2-enyl)benzene-1,3-diol;5-[2-(4-hydroxyphenyl)ethyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol
SMILESCC(C)=CCc1c(O)cc(/C=C/c2ccc(O)cc2)c(CC=C(C)C)c1O.CC(C)=CCc1c(O)cc(CCc2ccc(O)cc2)cc1O
InChIInChI=1S/C24H28O3.C19H22O3/c1-16(2)5-13-21-19(10-7-18-8-11-20(25)12-9-18)15-23(26)22(24(21)27)14-6-17(3)4;1-13(2)3-10-17-18(21)11-15(12-19(17)22)5-4-14-6-8-16(20)9-7-14/h5-12,15,25-27H,13-14H2,1-4H3;3,6-9,11-12,20-22H,4-5,10H2,1-2H3/b10-7+;
InChIKeyLKNKLZHYRRRXFO-HCUGZAAXSA-N
XLogP10.09
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500662.87
LogP ≤ 510.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,4-bis(3-methylbut-2-enyl)benzene-1,3-diol;5-[2-(4-hydroxyphenyl)ethyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol?
The IUPAC name of 5-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,4-bis(3-methylbut-2-enyl)benzene-1,3-diol;5-[2-(4-hydroxyphenyl)ethyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol (CID 159377748) is 5-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,4-bis(3-methylbut-2-enyl)benzene-1,3-diol;5-[2-(4-hydroxyphenyl)ethyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol.
What is the SMILES notation for 5-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,4-bis(3-methylbut-2-enyl)benzene-1,3-diol;5-[2-(4-hydroxyphenyl)ethyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol?
The canonical SMILES for 5-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,4-bis(3-methylbut-2-enyl)benzene-1,3-diol;5-[2-(4-hydroxyphenyl)ethyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol is CC(C)=CCc1c(O)cc(/C=C/c2ccc(O)cc2)c(CC=C(C)C)c1O.CC(C)=CCc1c(O)cc(CCc2ccc(O)cc2)cc1O.
What is the InChIKey of 5-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,4-bis(3-methylbut-2-enyl)benzene-1,3-diol;5-[2-(4-hydroxyphenyl)ethyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol?
The InChIKey is LKNKLZHYRRRXFO-HCUGZAAXSA-N. The full InChI is InChI=1S/C24H28O3.C19H22O3/c1-16(2)5-13-21-19(10-7-18-8-11-20(25)12-9-18)15-23(26)22(24(21)27)14-6-17(3)4;1-13(2)3-10-17-18(21)11-15(12-19(17)22)5-4-14-6-8-16(20)9-7-14/h5-12,15,25-27H,13-14H2,1-4H3;3,6-9,11-12,20-22H,4-5,10H2,1-2H3/b10-7+;.
What are the key properties of 5-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,4-bis(3-methylbut-2-enyl)benzene-1,3-diol;5-[2-(4-hydroxyphenyl)ethyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol?
5-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,4-bis(3-methylbut-2-enyl)benzene-1,3-diol;5-[2-(4-hydroxyphenyl)ethyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol has a molecular weight of 662.87 g/mol, XLogP of 10.09, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,4-bis(3-methylbut-2-enyl)benzene-1,3-diol;5-[2-(4-hydroxyphenyl)ethyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol is sourced from PubChem (CID 159377748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).