3-[(E)-2-[3-[2-(3-methylphenyl)ethyl]phenyl]ethenyl]benzene-1,2,4,5-tetrol

C23H22O4 — CID 91895884

IUPAC3-[(E)-2-[3-[2-(3-methylphenyl)ethyl]phenyl]ethenyl]benzene-1,2,4,5-tetrol
SMILESCc1cccc(CCc2cccc(/C=C/c3c(O)c(O)cc(O)c3O)c2)c1
InChIInChI=1S/C23H22O4/c1-15-4-2-5-16(12-15)8-9-17-6-3-7-18(13-17)10-11-19-22(26)20(24)14-21(25)23(19)27/h2-7,10-14,24-27H,8-9H2,1H3/b11-10+
InChIKeyUQNROPGQMRVCCD-ZHACJKMWSA-N
MW362.43 g/mol
LogP4.77
Rot. Bonds5

About 3-[(E)-2-[3-[2-(3-methylphenyl)ethyl]phenyl]ethenyl]benzene-1,2,4,5-tetrol

3-[(E)-2-[3-[2-(3-methylphenyl)ethyl]phenyl]ethenyl]benzene-1,2,4,5-tetrol (PubChem CID 91895884) has the molecular formula C23H22O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is 3-[(E)-2-[3-[2-(3-methylphenyl)ethyl]phenyl]ethenyl]benzene-1,2,4,5-tetrol.

Molecular Properties

Compound Name3-[(E)-2-[3-[2-(3-methylphenyl)ethyl]phenyl]ethenyl]benzene-1,2,4,5-tetrol
PubChem CID91895884
Molecular FormulaC23H22O4
Molecular Weight362.43 g/mol
Exact Mass362.15
IUPAC Name3-[(E)-2-[3-[2-(3-methylphenyl)ethyl]phenyl]ethenyl]benzene-1,2,4,5-tetrol
SMILESCc1cccc(CCc2cccc(/C=C/c3c(O)c(O)cc(O)c3O)c2)c1
InChIInChI=1S/C23H22O4/c1-15-4-2-5-16(12-15)8-9-17-6-3-7-18(13-17)10-11-19-22(26)20(24)14-21(25)23(19)27/h2-7,10-14,24-27H,8-9H2,1H3/b11-10+
InChIKeyUQNROPGQMRVCCD-ZHACJKMWSA-N
XLogP4.77
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.77
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'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[3-[2-(3-methylphenyl)ethyl]phenyl]ethenyl]benzene-1,2,4,5-tetrol?
The IUPAC name of 3-[(E)-2-[3-[2-(3-methylphenyl)ethyl]phenyl]ethenyl]benzene-1,2,4,5-tetrol (CID 91895884) is 3-[(E)-2-[3-[2-(3-methylphenyl)ethyl]phenyl]ethenyl]benzene-1,2,4,5-tetrol.
What is the SMILES notation for 3-[(E)-2-[3-[2-(3-methylphenyl)ethyl]phenyl]ethenyl]benzene-1,2,4,5-tetrol?
The canonical SMILES for 3-[(E)-2-[3-[2-(3-methylphenyl)ethyl]phenyl]ethenyl]benzene-1,2,4,5-tetrol is Cc1cccc(CCc2cccc(/C=C/c3c(O)c(O)cc(O)c3O)c2)c1.
What is the InChIKey of 3-[(E)-2-[3-[2-(3-methylphenyl)ethyl]phenyl]ethenyl]benzene-1,2,4,5-tetrol?
The InChIKey is UQNROPGQMRVCCD-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H22O4/c1-15-4-2-5-16(12-15)8-9-17-6-3-7-18(13-17)10-11-19-22(26)20(24)14-21(25)23(19)27/h2-7,10-14,24-27H,8-9H2,1H3/b11-10+.
What are the key properties of 3-[(E)-2-[3-[2-(3-methylphenyl)ethyl]phenyl]ethenyl]benzene-1,2,4,5-tetrol?
3-[(E)-2-[3-[2-(3-methylphenyl)ethyl]phenyl]ethenyl]benzene-1,2,4,5-tetrol has a molecular weight of 362.43 g/mol, XLogP of 4.77, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-[3-[2-(3-methylphenyl)ethyl]phenyl]ethenyl]benzene-1,2,4,5-tetrol is sourced from PubChem (CID 91895884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).