(1R,2R,3E)-3-benzylidene-2-(3,5-dimethoxyphenyl)-5,7-dimethoxy-1-(4-methoxyphenyl)-1,2-dihydroindene

C33H32O5 — CID 71726564

IUPAC(1R,2R,3E)-3-benzylidene-2-(3,5-dimethoxyphenyl)-5,7-dimethoxy-1-(4-methoxyphenyl)-1,2-dihydroindene
SMILESCOc1ccc([C@@H]2c3c(OC)cc(OC)cc3/C(=C/c3ccccc3)[C@H]2c2cc(OC)cc(OC)c2)cc1
InChIInChI=1S/C33H32O5/c1-34-24-13-11-22(12-14-24)32-31(23-16-25(35-2)18-26(17-23)36-3)28(15-21-9-7-6-8-10-21)29-19-27(37-4)20-30(38-5)33(29)32/h6-20,31-32H,1-5H3/b28-15-/t31-,32+/m1/s1
InChIKeyXEERTHHWBBYJMC-SJKHITPFSA-N
MW508.61 g/mol
LogP7.20
Rot. Bonds8

About (1R,2R,3E)-3-benzylidene-2-(3,5-dimethoxyphenyl)-5,7-dimethoxy-1-(4-methoxyphenyl)-1,2-dihydroindene

(1R,2R,3E)-3-benzylidene-2-(3,5-dimethoxyphenyl)-5,7-dimethoxy-1-(4-methoxyphenyl)-1,2-dihydroindene (PubChem CID 71726564) has the molecular formula C33H32O5 and a molecular weight of 508.61 g/mol. Its IUPAC name is (1R,2R,3E)-3-benzylidene-2-(3,5-dimethoxyphenyl)-5,7-dimethoxy-1-(4-methoxyphenyl)-1,2-dihydroindene.

Molecular Properties

Compound Name(1R,2R,3E)-3-benzylidene-2-(3,5-dimethoxyphenyl)-5,7-dimethoxy-1-(4-methoxyphenyl)-1,2-dihydroindene
PubChem CID71726564
Molecular FormulaC33H32O5
Molecular Weight508.61 g/mol
Exact Mass508.22
IUPAC Name(1R,2R,3E)-3-benzylidene-2-(3,5-dimethoxyphenyl)-5,7-dimethoxy-1-(4-methoxyphenyl)-1,2-dihydroindene
SMILESCOc1ccc([C@@H]2c3c(OC)cc(OC)cc3/C(=C/c3ccccc3)[C@H]2c2cc(OC)cc(OC)c2)cc1
InChIInChI=1S/C33H32O5/c1-34-24-13-11-22(12-14-24)32-31(23-16-25(35-2)18-26(17-23)36-3)28(15-21-9-7-6-8-10-21)29-19-27(37-4)20-30(38-5)33(29)32/h6-20,31-32H,1-5H3/b28-15-/t31-,32+/m1/s1
InChIKeyXEERTHHWBBYJMC-SJKHITPFSA-N
XLogP7.20
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.61
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3E)-3-benzylidene-2-(3,5-dimethoxyphenyl)-5,7-dimethoxy-1-(4-methoxyphenyl)-1,2-dihydroindene?
The IUPAC name of (1R,2R,3E)-3-benzylidene-2-(3,5-dimethoxyphenyl)-5,7-dimethoxy-1-(4-methoxyphenyl)-1,2-dihydroindene (CID 71726564) is (1R,2R,3E)-3-benzylidene-2-(3,5-dimethoxyphenyl)-5,7-dimethoxy-1-(4-methoxyphenyl)-1,2-dihydroindene.
What is the SMILES notation for (1R,2R,3E)-3-benzylidene-2-(3,5-dimethoxyphenyl)-5,7-dimethoxy-1-(4-methoxyphenyl)-1,2-dihydroindene?
The canonical SMILES for (1R,2R,3E)-3-benzylidene-2-(3,5-dimethoxyphenyl)-5,7-dimethoxy-1-(4-methoxyphenyl)-1,2-dihydroindene is COc1ccc([C@@H]2c3c(OC)cc(OC)cc3/C(=C/c3ccccc3)[C@H]2c2cc(OC)cc(OC)c2)cc1.
What is the InChIKey of (1R,2R,3E)-3-benzylidene-2-(3,5-dimethoxyphenyl)-5,7-dimethoxy-1-(4-methoxyphenyl)-1,2-dihydroindene?
The InChIKey is XEERTHHWBBYJMC-SJKHITPFSA-N. The full InChI is InChI=1S/C33H32O5/c1-34-24-13-11-22(12-14-24)32-31(23-16-25(35-2)18-26(17-23)36-3)28(15-21-9-7-6-8-10-21)29-19-27(37-4)20-30(38-5)33(29)32/h6-20,31-32H,1-5H3/b28-15-/t31-,32+/m1/s1.
What are the key properties of (1R,2R,3E)-3-benzylidene-2-(3,5-dimethoxyphenyl)-5,7-dimethoxy-1-(4-methoxyphenyl)-1,2-dihydroindene?
(1R,2R,3E)-3-benzylidene-2-(3,5-dimethoxyphenyl)-5,7-dimethoxy-1-(4-methoxyphenyl)-1,2-dihydroindene has a molecular weight of 508.61 g/mol, XLogP of 7.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3E)-3-benzylidene-2-(3,5-dimethoxyphenyl)-5,7-dimethoxy-1-(4-methoxyphenyl)-1,2-dihydroindene is sourced from PubChem (CID 71726564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).