[(1S)-4-benzhydrylidene-1-ethoxy-2,3-diphenylcyclobut-2-en-1-yl]benzene

C37H30O — CID 95242484

IUPAC[(1S)-4-benzhydrylidene-1-ethoxy-2,3-diphenylcyclobut-2-en-1-yl]benzene
SMILESCCO[C@]1(c2ccccc2)C(=C(c2ccccc2)c2ccccc2)C(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C37H30O/c1-2-38-37(32-26-16-7-17-27-32)35(31-24-14-6-15-25-31)34(30-22-12-5-13-23-30)36(37)33(28-18-8-3-9-19-28)29-20-10-4-11-21-29/h3-27H,2H2,1H3/t37-/m0/s1
InChIKeyMFAOSMYHQAWLCC-QNGWXLTQSA-N
MW490.65 g/mol
LogP9.05
Rot. Bonds7

About [(1S)-4-benzhydrylidene-1-ethoxy-2,3-diphenylcyclobut-2-en-1-yl]benzene

[(1S)-4-benzhydrylidene-1-ethoxy-2,3-diphenylcyclobut-2-en-1-yl]benzene (PubChem CID 95242484) has the molecular formula C37H30O and a molecular weight of 490.65 g/mol. Its IUPAC name is [(1S)-4-benzhydrylidene-1-ethoxy-2,3-diphenylcyclobut-2-en-1-yl]benzene.

Molecular Properties

Compound Name[(1S)-4-benzhydrylidene-1-ethoxy-2,3-diphenylcyclobut-2-en-1-yl]benzene
PubChem CID95242484
Molecular FormulaC37H30O
Molecular Weight490.65 g/mol
Exact Mass490.23
IUPAC Name[(1S)-4-benzhydrylidene-1-ethoxy-2,3-diphenylcyclobut-2-en-1-yl]benzene
SMILESCCO[C@]1(c2ccccc2)C(=C(c2ccccc2)c2ccccc2)C(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C37H30O/c1-2-38-37(32-26-16-7-17-27-32)35(31-24-14-6-15-25-31)34(30-22-12-5-13-23-30)36(37)33(28-18-8-3-9-19-28)29-20-10-4-11-21-29/h3-27H,2H2,1H3/t37-/m0/s1
InChIKeyMFAOSMYHQAWLCC-QNGWXLTQSA-N
XLogP9.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.65
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-4-benzhydrylidene-1-ethoxy-2,3-diphenylcyclobut-2-en-1-yl]benzene?
The IUPAC name of [(1S)-4-benzhydrylidene-1-ethoxy-2,3-diphenylcyclobut-2-en-1-yl]benzene (CID 95242484) is [(1S)-4-benzhydrylidene-1-ethoxy-2,3-diphenylcyclobut-2-en-1-yl]benzene.
What is the SMILES notation for [(1S)-4-benzhydrylidene-1-ethoxy-2,3-diphenylcyclobut-2-en-1-yl]benzene?
The canonical SMILES for [(1S)-4-benzhydrylidene-1-ethoxy-2,3-diphenylcyclobut-2-en-1-yl]benzene is CCO[C@]1(c2ccccc2)C(=C(c2ccccc2)c2ccccc2)C(c2ccccc2)=C1c1ccccc1.
What is the InChIKey of [(1S)-4-benzhydrylidene-1-ethoxy-2,3-diphenylcyclobut-2-en-1-yl]benzene?
The InChIKey is MFAOSMYHQAWLCC-QNGWXLTQSA-N. The full InChI is InChI=1S/C37H30O/c1-2-38-37(32-26-16-7-17-27-32)35(31-24-14-6-15-25-31)34(30-22-12-5-13-23-30)36(37)33(28-18-8-3-9-19-28)29-20-10-4-11-21-29/h3-27H,2H2,1H3/t37-/m0/s1.
What are the key properties of [(1S)-4-benzhydrylidene-1-ethoxy-2,3-diphenylcyclobut-2-en-1-yl]benzene?
[(1S)-4-benzhydrylidene-1-ethoxy-2,3-diphenylcyclobut-2-en-1-yl]benzene has a molecular weight of 490.65 g/mol, XLogP of 9.05, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-4-benzhydrylidene-1-ethoxy-2,3-diphenylcyclobut-2-en-1-yl]benzene is sourced from PubChem (CID 95242484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).