4-[2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methoxyphenol

C29H24O6 — CID 135057347

IUPAC4-[2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methoxyphenol
SMILESCOc1cc(C2Oc3cc(/C=C/c4ccc(O)cc4)ccc3OC2c2ccc(O)cc2)ccc1O
InChIInChI=1S/C29H24O6/c1-33-26-17-21(9-14-24(26)32)29-28(20-7-12-23(31)13-8-20)34-25-15-6-19(16-27(25)35-29)3-2-18-4-10-22(30)11-5-18/h2-17,28-32H,1H3/b3-2+
InChIKeyGXFXZSVSRARTSR-NSCUHMNNSA-N
MW468.51 g/mol
LogP6.24
Rot. Bonds5

About 4-[2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methoxyphenol

4-[2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methoxyphenol (PubChem CID 135057347) has the molecular formula C29H24O6 and a molecular weight of 468.51 g/mol. Its IUPAC name is 4-[2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methoxyphenol
PubChem CID135057347
Molecular FormulaC29H24O6
Molecular Weight468.51 g/mol
Exact Mass468.16
IUPAC Name4-[2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methoxyphenol
SMILESCOc1cc(C2Oc3cc(/C=C/c4ccc(O)cc4)ccc3OC2c2ccc(O)cc2)ccc1O
InChIInChI=1S/C29H24O6/c1-33-26-17-21(9-14-24(26)32)29-28(20-7-12-23(31)13-8-20)34-25-15-6-19(16-27(25)35-29)3-2-18-4-10-22(30)11-5-18/h2-17,28-32H,1H3/b3-2+
InChIKeyGXFXZSVSRARTSR-NSCUHMNNSA-N
XLogP6.24
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.51
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2-methoxyphenol
CID 10377070
4-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol
CID 163190490
(E)-3-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 71524305
4-[(2S,3S,4R,5S)-5-(4-hydroxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol
CID 163003103
5-[(E)-2-[(2S,3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]benzene-1,3-diol
CID 11070428
2-methoxy-4-[(2S,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-yl]phenol
CID 162670180
methyl (2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate
CID 101193539
4-[(E)-2-[2,3-bis(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]phenol
CID 102321408
4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]phenyl]ethenyl]-2-methoxyphenol
CID 11406193
7-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-5-[2-(4-hydroxyphenyl)ethenyl]-3,4-dihydrochromen-2-one
CID 75954573
(2R)-6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydropyran-4-one
CID 163195077
[2-acetyloxy-4-[(2R,3R)-2-(3,5-diacetyloxyphenyl)-6-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl] acetate
CID 46226511

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methoxyphenol?
The IUPAC name of 4-[2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methoxyphenol (CID 135057347) is 4-[2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methoxyphenol.
What is the SMILES notation for 4-[2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methoxyphenol?
The canonical SMILES for 4-[2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methoxyphenol is COc1cc(C2Oc3cc(/C=C/c4ccc(O)cc4)ccc3OC2c2ccc(O)cc2)ccc1O.
What is the InChIKey of 4-[2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methoxyphenol?
The InChIKey is GXFXZSVSRARTSR-NSCUHMNNSA-N. The full InChI is InChI=1S/C29H24O6/c1-33-26-17-21(9-14-24(26)32)29-28(20-7-12-23(31)13-8-20)34-25-15-6-19(16-27(25)35-29)3-2-18-4-10-22(30)11-5-18/h2-17,28-32H,1H3/b3-2+.
What are the key properties of 4-[2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methoxyphenol?
4-[2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methoxyphenol has a molecular weight of 468.51 g/mol, XLogP of 6.24, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methoxyphenol is sourced from PubChem (CID 135057347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).