benzene;4-ethenyl-3-[3-(6-ethenyl-2,3-dihydroxyphenyl)phenyl]benzene-1,2-diol

C28H24O4 — CID 141276172

IUPACbenzene;4-ethenyl-3-[3-(6-ethenyl-2,3-dihydroxyphenyl)phenyl]benzene-1,2-diol
SMILESC=Cc1ccc(O)c(O)c1-c1cccc(-c2c(C=C)ccc(O)c2O)c1.c1ccccc1
InChIInChI=1S/C22H18O4.C6H6/c1-3-13-8-10-17(23)21(25)19(13)15-6-5-7-16(12-15)20-14(4-2)9-11-18(24)22(20)26;1-2-4-6-5-3-1/h3-12,23-26H,1-2H2;1-6H
InChIKeyVPWDXCDSERWYEQ-UHFFFAOYSA-N
MW424.50 g/mol
LogP6.82
Rot. Bonds4

About benzene;4-ethenyl-3-[3-(6-ethenyl-2,3-dihydroxyphenyl)phenyl]benzene-1,2-diol

benzene;4-ethenyl-3-[3-(6-ethenyl-2,3-dihydroxyphenyl)phenyl]benzene-1,2-diol (PubChem CID 141276172) has the molecular formula C28H24O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is benzene;4-ethenyl-3-[3-(6-ethenyl-2,3-dihydroxyphenyl)phenyl]benzene-1,2-diol.

Molecular Properties

Compound Namebenzene;4-ethenyl-3-[3-(6-ethenyl-2,3-dihydroxyphenyl)phenyl]benzene-1,2-diol
PubChem CID141276172
Molecular FormulaC28H24O4
Molecular Weight424.50 g/mol
Exact Mass424.17
IUPAC Namebenzene;4-ethenyl-3-[3-(6-ethenyl-2,3-dihydroxyphenyl)phenyl]benzene-1,2-diol
SMILESC=Cc1ccc(O)c(O)c1-c1cccc(-c2c(C=C)ccc(O)c2O)c1.c1ccccc1
InChIInChI=1S/C22H18O4.C6H6/c1-3-13-8-10-17(23)21(25)19(13)15-6-5-7-16(12-15)20-14(4-2)9-11-18(24)22(20)26;1-2-4-6-5-3-1/h3-12,23-26H,1-2H2;1-6H
InChIKeyVPWDXCDSERWYEQ-UHFFFAOYSA-N
XLogP6.82
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 56.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzene;4-ethenyl-3-[3-(6-ethenyl-2,3-dihydroxyphenyl)phenyl]benzene-1,2-diol?
The IUPAC name of benzene;4-ethenyl-3-[3-(6-ethenyl-2,3-dihydroxyphenyl)phenyl]benzene-1,2-diol (CID 141276172) is benzene;4-ethenyl-3-[3-(6-ethenyl-2,3-dihydroxyphenyl)phenyl]benzene-1,2-diol.
What is the SMILES notation for benzene;4-ethenyl-3-[3-(6-ethenyl-2,3-dihydroxyphenyl)phenyl]benzene-1,2-diol?
The canonical SMILES for benzene;4-ethenyl-3-[3-(6-ethenyl-2,3-dihydroxyphenyl)phenyl]benzene-1,2-diol is C=Cc1ccc(O)c(O)c1-c1cccc(-c2c(C=C)ccc(O)c2O)c1.c1ccccc1.
What is the InChIKey of benzene;4-ethenyl-3-[3-(6-ethenyl-2,3-dihydroxyphenyl)phenyl]benzene-1,2-diol?
The InChIKey is VPWDXCDSERWYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O4.C6H6/c1-3-13-8-10-17(23)21(25)19(13)15-6-5-7-16(12-15)20-14(4-2)9-11-18(24)22(20)26;1-2-4-6-5-3-1/h3-12,23-26H,1-2H2;1-6H.
What are the key properties of benzene;4-ethenyl-3-[3-(6-ethenyl-2,3-dihydroxyphenyl)phenyl]benzene-1,2-diol?
benzene;4-ethenyl-3-[3-(6-ethenyl-2,3-dihydroxyphenyl)phenyl]benzene-1,2-diol has a molecular weight of 424.50 g/mol, XLogP of 6.82, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;4-ethenyl-3-[3-(6-ethenyl-2,3-dihydroxyphenyl)phenyl]benzene-1,2-diol is sourced from PubChem (CID 141276172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).