(1S,2S,4E)-4-benzylidene-2-(4-methoxyphenyl)-1-phenyl-1,2,5,6,7,7a-hexahydroindene

C29H28O — CID 102258442

IUPAC(1S,2S,4E)-4-benzylidene-2-(4-methoxyphenyl)-1-phenyl-1,2,5,6,7,7a-hexahydroindene
SMILESCOc1ccc([C@H]2C=C3/C(=C/c4ccccc4)CCCC3[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C29H28O/c1-30-25-17-15-22(16-18-25)28-20-27-24(19-21-9-4-2-5-10-21)13-8-14-26(27)29(28)23-11-6-3-7-12-23/h2-7,9-12,15-20,26,28-29H,8,13-14H2,1H3/b24-19+/t26?,28-,29+/m1/s1
InChIKeyJXBDHMWCHPTARK-SPBIQMPKSA-N
MW392.54 g/mol
LogP7.39
Rot. Bonds4

About (1S,2S,4E)-4-benzylidene-2-(4-methoxyphenyl)-1-phenyl-1,2,5,6,7,7a-hexahydroindene

(1S,2S,4E)-4-benzylidene-2-(4-methoxyphenyl)-1-phenyl-1,2,5,6,7,7a-hexahydroindene (PubChem CID 102258442) has the molecular formula C29H28O and a molecular weight of 392.54 g/mol. Its IUPAC name is (1S,2S,4E)-4-benzylidene-2-(4-methoxyphenyl)-1-phenyl-1,2,5,6,7,7a-hexahydroindene.

Molecular Properties

Compound Name(1S,2S,4E)-4-benzylidene-2-(4-methoxyphenyl)-1-phenyl-1,2,5,6,7,7a-hexahydroindene
PubChem CID102258442
Molecular FormulaC29H28O
Molecular Weight392.54 g/mol
Exact Mass392.21
IUPAC Name(1S,2S,4E)-4-benzylidene-2-(4-methoxyphenyl)-1-phenyl-1,2,5,6,7,7a-hexahydroindene
SMILESCOc1ccc([C@H]2C=C3/C(=C/c4ccccc4)CCCC3[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C29H28O/c1-30-25-17-15-22(16-18-25)28-20-27-24(19-21-9-4-2-5-10-21)13-8-14-26(27)29(28)23-11-6-3-7-12-23/h2-7,9-12,15-20,26,28-29H,8,13-14H2,1H3/b24-19+/t26?,28-,29+/m1/s1
InChIKeyJXBDHMWCHPTARK-SPBIQMPKSA-N
XLogP7.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.54
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4E)-4-benzylidene-2-(4-methoxyphenyl)-1-phenyl-1,2,5,6,7,7a-hexahydroindene?
The IUPAC name of (1S,2S,4E)-4-benzylidene-2-(4-methoxyphenyl)-1-phenyl-1,2,5,6,7,7a-hexahydroindene (CID 102258442) is (1S,2S,4E)-4-benzylidene-2-(4-methoxyphenyl)-1-phenyl-1,2,5,6,7,7a-hexahydroindene.
What is the SMILES notation for (1S,2S,4E)-4-benzylidene-2-(4-methoxyphenyl)-1-phenyl-1,2,5,6,7,7a-hexahydroindene?
The canonical SMILES for (1S,2S,4E)-4-benzylidene-2-(4-methoxyphenyl)-1-phenyl-1,2,5,6,7,7a-hexahydroindene is COc1ccc([C@H]2C=C3/C(=C/c4ccccc4)CCCC3[C@@H]2c2ccccc2)cc1.
What is the InChIKey of (1S,2S,4E)-4-benzylidene-2-(4-methoxyphenyl)-1-phenyl-1,2,5,6,7,7a-hexahydroindene?
The InChIKey is JXBDHMWCHPTARK-SPBIQMPKSA-N. The full InChI is InChI=1S/C29H28O/c1-30-25-17-15-22(16-18-25)28-20-27-24(19-21-9-4-2-5-10-21)13-8-14-26(27)29(28)23-11-6-3-7-12-23/h2-7,9-12,15-20,26,28-29H,8,13-14H2,1H3/b24-19+/t26?,28-,29+/m1/s1.
What are the key properties of (1S,2S,4E)-4-benzylidene-2-(4-methoxyphenyl)-1-phenyl-1,2,5,6,7,7a-hexahydroindene?
(1S,2S,4E)-4-benzylidene-2-(4-methoxyphenyl)-1-phenyl-1,2,5,6,7,7a-hexahydroindene has a molecular weight of 392.54 g/mol, XLogP of 7.39, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4E)-4-benzylidene-2-(4-methoxyphenyl)-1-phenyl-1,2,5,6,7,7a-hexahydroindene is sourced from PubChem (CID 102258442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).