4,5,5-tris(4-methoxyphenyl)pent-4-enenitrile

C26H25NO3 — CID 10340893

IUPAC4,5,5-tris(4-methoxyphenyl)pent-4-enenitrile
SMILESCOc1ccc(C(CCC#N)=C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H25NO3/c1-28-22-12-6-19(7-13-22)25(5-4-18-27)26(20-8-14-23(29-2)15-9-20)21-10-16-24(30-3)17-11-21/h6-17H,4-5H2,1-3H3
InChIKeyHSPCOMYSOJGIAX-UHFFFAOYSA-N
MW399.49 g/mol
LogP5.98
Rot. Bonds8

About 4,5,5-tris(4-methoxyphenyl)pent-4-enenitrile

4,5,5-tris(4-methoxyphenyl)pent-4-enenitrile (PubChem CID 10340893) has the molecular formula C26H25NO3 and a molecular weight of 399.49 g/mol. Its IUPAC name is 4,5,5-tris(4-methoxyphenyl)pent-4-enenitrile.

Molecular Properties

Compound Name4,5,5-tris(4-methoxyphenyl)pent-4-enenitrile
PubChem CID10340893
Molecular FormulaC26H25NO3
Molecular Weight399.49 g/mol
Exact Mass399.18
IUPAC Name4,5,5-tris(4-methoxyphenyl)pent-4-enenitrile
SMILESCOc1ccc(C(CCC#N)=C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H25NO3/c1-28-22-12-6-19(7-13-22)25(5-4-18-27)26(20-8-14-23(29-2)15-9-20)21-10-16-24(30-3)17-11-21/h6-17H,4-5H2,1-3H3
InChIKeyHSPCOMYSOJGIAX-UHFFFAOYSA-N
XLogP5.98
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.49
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6,6-bis(4-methoxyphenyl)-5-phenylhex-5-enenitrile
CID 101266071
2-[1-(4-methoxyphenyl)propylidene]propanedinitrile
CID 82309101
1-[(Z)-1,2-diphenylbut-1-enyl]-4-methoxybenzene;ethane
CID 170597875
4-cycloheptylidene-5-(4-methoxyphenyl)pentanenitrile
CID 10062390
3-(4-methoxyphenyl)-4-oxobut-3-enenitrile
CID 141421008
3-cyano-4,4-bis(4-methoxyphenyl)but-3-enoic acid
CID 19766912
3-[2-methoxyethyl-[1-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]propanenitrile
CID 63285300
(Z)-7-(4-methoxyphenyl)-1,6,7-triphenylhept-6-ene-2-thione
CID 158143687
3-cyano-N-[1-(4-methoxyphenyl)ethyl]propanamide
CID 166383618
1-[(Z)-1,2-bis(4-methoxyphenyl)-2-(4-methylphenyl)ethenyl]-4-methylbenzene
CID 58362282
1-ethoxy-4-[1-(4-methoxyphenyl)-1-phenylbut-1-en-2-yl]benzene
CID 173277098
1-(111C)methoxy-4-[(Z)-2-(4-methylsulfonylphenyl)-1-phenylhex-1-enyl]benzene
CID 46934876

Frequently Asked Questions

What is the IUPAC name of 4,5,5-tris(4-methoxyphenyl)pent-4-enenitrile?
The IUPAC name of 4,5,5-tris(4-methoxyphenyl)pent-4-enenitrile (CID 10340893) is 4,5,5-tris(4-methoxyphenyl)pent-4-enenitrile.
What is the SMILES notation for 4,5,5-tris(4-methoxyphenyl)pent-4-enenitrile?
The canonical SMILES for 4,5,5-tris(4-methoxyphenyl)pent-4-enenitrile is COc1ccc(C(CCC#N)=C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 4,5,5-tris(4-methoxyphenyl)pent-4-enenitrile?
The InChIKey is HSPCOMYSOJGIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO3/c1-28-22-12-6-19(7-13-22)25(5-4-18-27)26(20-8-14-23(29-2)15-9-20)21-10-16-24(30-3)17-11-21/h6-17H,4-5H2,1-3H3.
What are the key properties of 4,5,5-tris(4-methoxyphenyl)pent-4-enenitrile?
4,5,5-tris(4-methoxyphenyl)pent-4-enenitrile has a molecular weight of 399.49 g/mol, XLogP of 5.98, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5-tris(4-methoxyphenyl)pent-4-enenitrile is sourced from PubChem (CID 10340893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).