4-(4-chloro-2-formylphenoxy)-3,5-dimethylbenzonitrile

C16H12ClNO2 — CID 114844943

IUPAC4-(4-chloro-2-formylphenoxy)-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1ccc(Cl)cc1C=O
InChIInChI=1S/C16H12ClNO2/c1-10-5-12(8-18)6-11(2)16(10)20-15-4-3-14(17)7-13(15)9-19/h3-7,9H,1-2H3
InChIKeyBHRFQHJBGIMHIE-UHFFFAOYSA-N
MW285.73 g/mol
LogP4.43
Rot. Bonds3

About 4-(4-chloro-2-formylphenoxy)-3,5-dimethylbenzonitrile

4-(4-chloro-2-formylphenoxy)-3,5-dimethylbenzonitrile (PubChem CID 114844943) has the molecular formula C16H12ClNO2 and a molecular weight of 285.73 g/mol. Its IUPAC name is 4-(4-chloro-2-formylphenoxy)-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-(4-chloro-2-formylphenoxy)-3,5-dimethylbenzonitrile
PubChem CID114844943
Molecular FormulaC16H12ClNO2
Molecular Weight285.73 g/mol
Exact Mass285.06
IUPAC Name4-(4-chloro-2-formylphenoxy)-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1ccc(Cl)cc1C=O
InChIInChI=1S/C16H12ClNO2/c1-10-5-12(8-18)6-11(2)16(10)20-15-4-3-14(17)7-13(15)9-19/h3-7,9H,1-2H3
InChIKeyBHRFQHJBGIMHIE-UHFFFAOYSA-N
XLogP4.43
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(5-formyl-2-methylphenoxy)-3,5-dimethylbenzonitrile
CID 105405600
5-chloro-2-(4-chloro-2,6-dimethylphenoxy)benzonitrile
CID 63510537
5-chloro-2-(2-methyl-4-nitrophenoxy)benzaldehyde
CID 114844980
4-(2-cyano-4-methylphenoxy)-3,5-dimethylbenzonitrile
CID 107928220
5-chloro-2-(2-methoxy-4-methylphenoxy)benzaldehyde
CID 114844661
4-(5-chloro-2-formylphenoxy)-3-fluorobenzonitrile
CID 107665713
2-(4-chloro-2-methylphenoxy)benzaldehyde
CID 30054969
ethane;4-(2-formyl-4-methylphenoxy)benzonitrile
CID 143820055
5-chloro-2-[2-(2,5-dimethylphenoxy)ethoxy]benzaldehyde
CID 20992054
4-(2-cyano-4-fluorophenoxy)-3,5-dimethylbenzonitrile
CID 65470191
4-(4-chloro-2-formyl-N-methylanilino)benzonitrile
CID 114844270
5-chloro-2-(4-sulfanylphenoxy)benzaldehyde
CID 89176550

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-formylphenoxy)-3,5-dimethylbenzonitrile?
The IUPAC name of 4-(4-chloro-2-formylphenoxy)-3,5-dimethylbenzonitrile (CID 114844943) is 4-(4-chloro-2-formylphenoxy)-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-(4-chloro-2-formylphenoxy)-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-(4-chloro-2-formylphenoxy)-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1Oc1ccc(Cl)cc1C=O.
What is the InChIKey of 4-(4-chloro-2-formylphenoxy)-3,5-dimethylbenzonitrile?
The InChIKey is BHRFQHJBGIMHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO2/c1-10-5-12(8-18)6-11(2)16(10)20-15-4-3-14(17)7-13(15)9-19/h3-7,9H,1-2H3.
What are the key properties of 4-(4-chloro-2-formylphenoxy)-3,5-dimethylbenzonitrile?
4-(4-chloro-2-formylphenoxy)-3,5-dimethylbenzonitrile has a molecular weight of 285.73 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-formylphenoxy)-3,5-dimethylbenzonitrile is sourced from PubChem (CID 114844943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).