5-[2-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethynyl]-1-benzofuran-5-yl]-1,3-benzodioxole

C31H22O5 — CID 24747925

IUPAC5-[2-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethynyl]-1-benzofuran-5-yl]-1,3-benzodioxole
SMILESCOc1ccc(C#Cc2c(-c3ccc(OC)cc3)oc3ccc(-c4ccc5c(c4)OCO5)cc23)cc1
InChIInChI=1S/C31H22O5/c1-32-24-10-3-20(4-11-24)5-14-26-27-17-22(23-9-16-29-30(18-23)35-19-34-29)8-15-28(27)36-31(26)21-6-12-25(33-2)13-7-21/h3-4,6-13,15-18H,19H2,1-2H3
InChIKeyANZKJVMMGHISMC-UHFFFAOYSA-N
MW474.51 g/mol
LogP6.91
Rot. Bonds4

About 5-[2-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethynyl]-1-benzofuran-5-yl]-1,3-benzodioxole

5-[2-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethynyl]-1-benzofuran-5-yl]-1,3-benzodioxole (PubChem CID 24747925) has the molecular formula C31H22O5 and a molecular weight of 474.51 g/mol. Its IUPAC name is 5-[2-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethynyl]-1-benzofuran-5-yl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[2-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethynyl]-1-benzofuran-5-yl]-1,3-benzodioxole
PubChem CID24747925
Molecular FormulaC31H22O5
Molecular Weight474.51 g/mol
Exact Mass474.15
IUPAC Name5-[2-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethynyl]-1-benzofuran-5-yl]-1,3-benzodioxole
SMILESCOc1ccc(C#Cc2c(-c3ccc(OC)cc3)oc3ccc(-c4ccc5c(c4)OCO5)cc23)cc1
InChIInChI=1S/C31H22O5/c1-32-24-10-3-20(4-11-24)5-14-26-27-17-22(23-9-16-29-30(18-23)35-19-34-29)8-15-28(27)36-31(26)21-6-12-25(33-2)13-7-21/h3-4,6-13,15-18H,19H2,1-2H3
InChIKeyANZKJVMMGHISMC-UHFFFAOYSA-N
XLogP6.91
TPSA50.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.51
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(3,5-dimethoxyphenyl)ethynyl]-6-[2-(4-methoxyphenyl)ethynyl]-1,3-benzodioxole
CID 170457065
5-[2-(3,5-dimethoxyphenyl)ethynyl]-1,3-benzodioxole
CID 171920415
1-[2-[2-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1-benzofuran-3-yl]ethynyl]cyclohexan-1-ol
CID 122217288
5-(3-bromoprop-1-ynyl)-6-[2-(4-methoxyphenyl)ethynyl]-1,3-benzodioxole
CID 170457210
5-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole
CID 170459548
5-[2-(3-methylphenyl)-3-(3,4,5-trimethoxyphenyl)-1-benzofuran-5-yl]-1,3-benzodioxole
CID 25011560
[3-(4-hydroxybut-1-ynyl)-2-(4-methoxyphenyl)-1-benzofuran-5-yl]-(4-methoxyphenyl)methanone
CID 24747811
3-bromo-5-methoxy-2-(4-methoxyphenyl)-1-benzofuran
CID 89479970
2-(1,3-benzodioxol-5-yl)-5-hydroxy-3,7-dimethoxychromen-4-one
CID 5466137
5-[2-[2-[2-(3,4-dimethoxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]-1,3-benzodioxole
CID 170459710
3-[5-(4-methoxyphenyl)-2-(3-methylimidazol-4-yl)-1-benzofuran-3-yl]prop-2-yn-1-ol
CID 122217291
3,6-dimethoxy-2-(4-methoxyphenyl)chromen-4-one
CID 14804651

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethynyl]-1-benzofuran-5-yl]-1,3-benzodioxole?
The IUPAC name of 5-[2-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethynyl]-1-benzofuran-5-yl]-1,3-benzodioxole (CID 24747925) is 5-[2-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethynyl]-1-benzofuran-5-yl]-1,3-benzodioxole.
What is the SMILES notation for 5-[2-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethynyl]-1-benzofuran-5-yl]-1,3-benzodioxole?
The canonical SMILES for 5-[2-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethynyl]-1-benzofuran-5-yl]-1,3-benzodioxole is COc1ccc(C#Cc2c(-c3ccc(OC)cc3)oc3ccc(-c4ccc5c(c4)OCO5)cc23)cc1.
What is the InChIKey of 5-[2-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethynyl]-1-benzofuran-5-yl]-1,3-benzodioxole?
The InChIKey is ANZKJVMMGHISMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22O5/c1-32-24-10-3-20(4-11-24)5-14-26-27-17-22(23-9-16-29-30(18-23)35-19-34-29)8-15-28(27)36-31(26)21-6-12-25(33-2)13-7-21/h3-4,6-13,15-18H,19H2,1-2H3.
What are the key properties of 5-[2-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethynyl]-1-benzofuran-5-yl]-1,3-benzodioxole?
5-[2-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethynyl]-1-benzofuran-5-yl]-1,3-benzodioxole has a molecular weight of 474.51 g/mol, XLogP of 6.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethynyl]-1-benzofuran-5-yl]-1,3-benzodioxole is sourced from PubChem (CID 24747925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).