2-[(E)-2-[4-chloro-5-(cyanomethoxy)-2-formylphenyl]ethenyl]-6-cyclohexa-1,5-dien-1-ylbenzonitrile

C24H17ClN2O2 — CID 170029814

IUPAC2-[(E)-2-[4-chloro-5-(cyanomethoxy)-2-formylphenyl]ethenyl]-6-cyclohexa-1,5-dien-1-ylbenzonitrile
SMILESN#CCOc1cc(/C=C/c2cccc(C3=CCCC=C3)c2C#N)c(C=O)cc1Cl
InChIInChI=1S/C24H17ClN2O2/c25-23-13-20(16-28)19(14-24(23)29-12-11-26)10-9-18-7-4-8-21(22(18)15-27)17-5-2-1-3-6-17/h2,4-10,13-14,16H,1,3,12H2/b10-9+
InChIKeyJQFTTWYBBLGCTA-MDZDMXLPSA-N
MW400.87 g/mol
LogP5.83
Rot. Bonds6

About 2-[(E)-2-[4-chloro-5-(cyanomethoxy)-2-formylphenyl]ethenyl]-6-cyclohexa-1,5-dien-1-ylbenzonitrile

2-[(E)-2-[4-chloro-5-(cyanomethoxy)-2-formylphenyl]ethenyl]-6-cyclohexa-1,5-dien-1-ylbenzonitrile (PubChem CID 170029814) has the molecular formula C24H17ClN2O2 and a molecular weight of 400.87 g/mol. Its IUPAC name is 2-[(E)-2-[4-chloro-5-(cyanomethoxy)-2-formylphenyl]ethenyl]-6-cyclohexa-1,5-dien-1-ylbenzonitrile.

Molecular Properties

Compound Name2-[(E)-2-[4-chloro-5-(cyanomethoxy)-2-formylphenyl]ethenyl]-6-cyclohexa-1,5-dien-1-ylbenzonitrile
PubChem CID170029814
Molecular FormulaC24H17ClN2O2
Molecular Weight400.87 g/mol
Exact Mass400.10
IUPAC Name2-[(E)-2-[4-chloro-5-(cyanomethoxy)-2-formylphenyl]ethenyl]-6-cyclohexa-1,5-dien-1-ylbenzonitrile
SMILESN#CCOc1cc(/C=C/c2cccc(C3=CCCC=C3)c2C#N)c(C=O)cc1Cl
InChIInChI=1S/C24H17ClN2O2/c25-23-13-20(16-28)19(14-24(23)29-12-11-26)10-9-18-7-4-8-21(22(18)15-27)17-5-2-1-3-6-17/h2,4-10,13-14,16H,1,3,12H2/b10-9+
InChIKeyJQFTTWYBBLGCTA-MDZDMXLPSA-N
XLogP5.83
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.87
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[4-chloro-5-(cyanomethoxy)-2-formylphenyl]ethenyl]-6-cyclohexa-1,5-dien-1-ylbenzonitrile?
The IUPAC name of 2-[(E)-2-[4-chloro-5-(cyanomethoxy)-2-formylphenyl]ethenyl]-6-cyclohexa-1,5-dien-1-ylbenzonitrile (CID 170029814) is 2-[(E)-2-[4-chloro-5-(cyanomethoxy)-2-formylphenyl]ethenyl]-6-cyclohexa-1,5-dien-1-ylbenzonitrile.
What is the SMILES notation for 2-[(E)-2-[4-chloro-5-(cyanomethoxy)-2-formylphenyl]ethenyl]-6-cyclohexa-1,5-dien-1-ylbenzonitrile?
The canonical SMILES for 2-[(E)-2-[4-chloro-5-(cyanomethoxy)-2-formylphenyl]ethenyl]-6-cyclohexa-1,5-dien-1-ylbenzonitrile is N#CCOc1cc(/C=C/c2cccc(C3=CCCC=C3)c2C#N)c(C=O)cc1Cl.
What is the InChIKey of 2-[(E)-2-[4-chloro-5-(cyanomethoxy)-2-formylphenyl]ethenyl]-6-cyclohexa-1,5-dien-1-ylbenzonitrile?
The InChIKey is JQFTTWYBBLGCTA-MDZDMXLPSA-N. The full InChI is InChI=1S/C24H17ClN2O2/c25-23-13-20(16-28)19(14-24(23)29-12-11-26)10-9-18-7-4-8-21(22(18)15-27)17-5-2-1-3-6-17/h2,4-10,13-14,16H,1,3,12H2/b10-9+.
What are the key properties of 2-[(E)-2-[4-chloro-5-(cyanomethoxy)-2-formylphenyl]ethenyl]-6-cyclohexa-1,5-dien-1-ylbenzonitrile?
2-[(E)-2-[4-chloro-5-(cyanomethoxy)-2-formylphenyl]ethenyl]-6-cyclohexa-1,5-dien-1-ylbenzonitrile has a molecular weight of 400.87 g/mol, XLogP of 5.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[4-chloro-5-(cyanomethoxy)-2-formylphenyl]ethenyl]-6-cyclohexa-1,5-dien-1-ylbenzonitrile is sourced from PubChem (CID 170029814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).