3-[2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]naphthalene-1,5-dicarbonitrile

C33H23N3O — CID 89242616

IUPAC3-[2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]naphthalene-1,5-dicarbonitrile
SMILESCOc1ccc(N(c2ccccc2)c2ccc(C=Cc3cc(C#N)c4cccc(C#N)c4c3)cc2)cc1
InChIInChI=1S/C33H23N3O/c1-37-31-18-16-30(17-19-31)36(28-7-3-2-4-8-28)29-14-12-24(13-15-29)10-11-25-20-27(23-35)32-9-5-6-26(22-34)33(32)21-25/h2-21H,1H3
InChIKeyZJOFSECWRZGYNE-UHFFFAOYSA-N
MW477.57 g/mol
LogP8.23
Rot. Bonds6

About 3-[2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]naphthalene-1,5-dicarbonitrile

3-[2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]naphthalene-1,5-dicarbonitrile (PubChem CID 89242616) has the molecular formula C33H23N3O and a molecular weight of 477.57 g/mol. Its IUPAC name is 3-[2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]naphthalene-1,5-dicarbonitrile.

Molecular Properties

Compound Name3-[2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]naphthalene-1,5-dicarbonitrile
PubChem CID89242616
Molecular FormulaC33H23N3O
Molecular Weight477.57 g/mol
Exact Mass477.18
IUPAC Name3-[2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]naphthalene-1,5-dicarbonitrile
SMILESCOc1ccc(N(c2ccccc2)c2ccc(C=Cc3cc(C#N)c4cccc(C#N)c4c3)cc2)cc1
InChIInChI=1S/C33H23N3O/c1-37-31-18-16-30(17-19-31)36(28-7-3-2-4-8-28)29-14-12-24(13-15-29)10-11-25-20-27(23-35)32-9-5-6-26(22-34)33(32)21-25/h2-21H,1H3
InChIKeyZJOFSECWRZGYNE-UHFFFAOYSA-N
XLogP8.23
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.57
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]naphthalene-1,5-dicarbonitrile?
The IUPAC name of 3-[2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]naphthalene-1,5-dicarbonitrile (CID 89242616) is 3-[2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]naphthalene-1,5-dicarbonitrile.
What is the SMILES notation for 3-[2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]naphthalene-1,5-dicarbonitrile?
The canonical SMILES for 3-[2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]naphthalene-1,5-dicarbonitrile is COc1ccc(N(c2ccccc2)c2ccc(C=Cc3cc(C#N)c4cccc(C#N)c4c3)cc2)cc1.
What is the InChIKey of 3-[2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]naphthalene-1,5-dicarbonitrile?
The InChIKey is ZJOFSECWRZGYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23N3O/c1-37-31-18-16-30(17-19-31)36(28-7-3-2-4-8-28)29-14-12-24(13-15-29)10-11-25-20-27(23-35)32-9-5-6-26(22-34)33(32)21-25/h2-21H,1H3.
What are the key properties of 3-[2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]naphthalene-1,5-dicarbonitrile?
3-[2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]naphthalene-1,5-dicarbonitrile has a molecular weight of 477.57 g/mol, XLogP of 8.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(N-(4-methoxyphenyl)anilino)phenyl]ethenyl]naphthalene-1,5-dicarbonitrile is sourced from PubChem (CID 89242616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).