4-[3-(3,4-dimethoxyphenyl)-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol

C33H32O6 — CID 122372525

IUPAC4-[3-(3,4-dimethoxyphenyl)-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol
SMILESCOc1ccc(/C=C/Cc2ccc3c(c2)C(c2ccc(OC)c(OC)c2)C(c2ccc(O)cc2)O3)cc1OC
InChIInChI=1S/C33H32O6/c1-35-28-16-9-22(19-30(28)37-3)7-5-6-21-8-15-27-26(18-21)32(24-12-17-29(36-2)31(20-24)38-4)33(39-27)23-10-13-25(34)14-11-23/h5,7-20,32-34H,6H2,1-4H3/b7-5+
InChIKeyVQXLIMADLSQIQK-FNORWQNLSA-N
MW524.61 g/mol
LogP6.95
Rot. Bonds9

About 4-[3-(3,4-dimethoxyphenyl)-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol

4-[3-(3,4-dimethoxyphenyl)-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol (PubChem CID 122372525) has the molecular formula C33H32O6 and a molecular weight of 524.61 g/mol. Its IUPAC name is 4-[3-(3,4-dimethoxyphenyl)-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol.

Molecular Properties

Compound Name4-[3-(3,4-dimethoxyphenyl)-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol
PubChem CID122372525
Molecular FormulaC33H32O6
Molecular Weight524.61 g/mol
Exact Mass524.22
IUPAC Name4-[3-(3,4-dimethoxyphenyl)-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol
SMILESCOc1ccc(/C=C/Cc2ccc3c(c2)C(c2ccc(OC)c(OC)c2)C(c2ccc(O)cc2)O3)cc1OC
InChIInChI=1S/C33H32O6/c1-35-28-16-9-22(19-30(28)37-3)7-5-6-21-8-15-27-26(18-21)32(24-12-17-29(36-2)31(20-24)38-4)33(39-27)23-10-13-25(34)14-11-23/h5,7-20,32-34H,6H2,1-4H3/b7-5+
InChIKeyVQXLIMADLSQIQK-FNORWQNLSA-N
XLogP6.95
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.61
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(2S,3S)-3-(3,5-dimethoxyphenyl)-5-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol
CID 102345647
4-[(E)-2-[2,3-bis(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]phenol
CID 102321408
5-[(Z)-2-[(2R,3R)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]benzene-1,3-diol
CID 163191148
5-[(2R,3R)-5-[(E)-2-(3-hydroxy-5-methylphenyl)ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
CID 122470228
4-[2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methoxyphenol
CID 135057347
1,2-dimethoxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enyl]benzene
CID 46231236
2-(3,4-dimethoxyphenyl)-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran
CID 102353918
4-chloro-5-[(E)-2-[3-(3,5-dimethoxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]benzene-1,3-diol
CID 166823006
5-[(E)-2-[3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]-2-iodobenzene-1,3-diol
CID 166823003
5-[5-[2-[3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-6-yl]ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
CID 162854235
4-[9-(3,4-dimethoxyphenyl)nonyl]phenol
CID 10736998
4-[(2S,3R)-3-(hydroxymethyl)-5-prop-1-enyl-2,3-dihydro-1-benzofuran-2-yl]phenol
CID 162896019

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-dimethoxyphenyl)-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol?
The IUPAC name of 4-[3-(3,4-dimethoxyphenyl)-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol (CID 122372525) is 4-[3-(3,4-dimethoxyphenyl)-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol.
What is the SMILES notation for 4-[3-(3,4-dimethoxyphenyl)-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol?
The canonical SMILES for 4-[3-(3,4-dimethoxyphenyl)-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol is COc1ccc(/C=C/Cc2ccc3c(c2)C(c2ccc(OC)c(OC)c2)C(c2ccc(O)cc2)O3)cc1OC.
What is the InChIKey of 4-[3-(3,4-dimethoxyphenyl)-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol?
The InChIKey is VQXLIMADLSQIQK-FNORWQNLSA-N. The full InChI is InChI=1S/C33H32O6/c1-35-28-16-9-22(19-30(28)37-3)7-5-6-21-8-15-27-26(18-21)32(24-12-17-29(36-2)31(20-24)38-4)33(39-27)23-10-13-25(34)14-11-23/h5,7-20,32-34H,6H2,1-4H3/b7-5+.
What are the key properties of 4-[3-(3,4-dimethoxyphenyl)-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol?
4-[3-(3,4-dimethoxyphenyl)-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol has a molecular weight of 524.61 g/mol, XLogP of 6.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4-dimethoxyphenyl)-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol is sourced from PubChem (CID 122372525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).