4-(5-formyl-2-methylphenoxy)-3,5-dimethylbenzonitrile

C17H15NO2 — CID 105405600

IUPAC4-(5-formyl-2-methylphenoxy)-3,5-dimethylbenzonitrile
SMILESCc1ccc(C=O)cc1Oc1c(C)cc(C#N)cc1C
InChIInChI=1S/C17H15NO2/c1-11-4-5-14(10-19)8-16(11)20-17-12(2)6-15(9-18)7-13(17)3/h4-8,10H,1-3H3
InChIKeyYBPAMONXXIYFCR-UHFFFAOYSA-N
MW265.31 g/mol
LogP4.09
Rot. Bonds3

About 4-(5-formyl-2-methylphenoxy)-3,5-dimethylbenzonitrile

4-(5-formyl-2-methylphenoxy)-3,5-dimethylbenzonitrile (PubChem CID 105405600) has the molecular formula C17H15NO2 and a molecular weight of 265.31 g/mol. Its IUPAC name is 4-(5-formyl-2-methylphenoxy)-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-(5-formyl-2-methylphenoxy)-3,5-dimethylbenzonitrile
PubChem CID105405600
Molecular FormulaC17H15NO2
Molecular Weight265.31 g/mol
Exact Mass265.11
IUPAC Name4-(5-formyl-2-methylphenoxy)-3,5-dimethylbenzonitrile
SMILESCc1ccc(C=O)cc1Oc1c(C)cc(C#N)cc1C
InChIInChI=1S/C17H15NO2/c1-11-4-5-14(10-19)8-16(11)20-17-12(2)6-15(9-18)7-13(17)3/h4-8,10H,1-3H3
InChIKeyYBPAMONXXIYFCR-UHFFFAOYSA-N
XLogP4.09
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 54.09
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

3-(2,5-dimethylphenoxy)-4-methylbenzaldehyde
CID 105405428
2-(2,5-dimethylphenoxy)-5-formylbenzonitrile
CID 114063341
4-(4-chloro-2-formylphenoxy)-3,5-dimethylbenzonitrile
CID 114844943
3-(3-methoxyphenoxy)-4-methylbenzaldehyde
CID 105405411
4-(2-cyano-4-methylphenoxy)-3,5-dimethylbenzonitrile
CID 107928220
3-(4-formyl-2-methylphenoxy)benzonitrile
CID 62121795
3-[(5-formyl-2-methoxyphenyl)methoxy]-4-methylbenzonitrile
CID 103760374
4-methyl-3-(4-propoxyphenoxy)benzaldehyde
CID 105405469
3-(2-iodoethoxy)-4-methylbenzaldehyde
CID 86685653
3-butoxy-4-methylbenzaldehyde
CID 91636264
4-methyl-3-(4-propan-2-ylphenoxy)benzaldehyde
CID 105405402
4-(2-cyano-4-fluorophenoxy)-3,5-dimethylbenzonitrile
CID 65470191

Frequently Asked Questions

What is the IUPAC name of 4-(5-formyl-2-methylphenoxy)-3,5-dimethylbenzonitrile?
The IUPAC name of 4-(5-formyl-2-methylphenoxy)-3,5-dimethylbenzonitrile (CID 105405600) is 4-(5-formyl-2-methylphenoxy)-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-(5-formyl-2-methylphenoxy)-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-(5-formyl-2-methylphenoxy)-3,5-dimethylbenzonitrile is Cc1ccc(C=O)cc1Oc1c(C)cc(C#N)cc1C.
What is the InChIKey of 4-(5-formyl-2-methylphenoxy)-3,5-dimethylbenzonitrile?
The InChIKey is YBPAMONXXIYFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2/c1-11-4-5-14(10-19)8-16(11)20-17-12(2)6-15(9-18)7-13(17)3/h4-8,10H,1-3H3.
What are the key properties of 4-(5-formyl-2-methylphenoxy)-3,5-dimethylbenzonitrile?
4-(5-formyl-2-methylphenoxy)-3,5-dimethylbenzonitrile has a molecular weight of 265.31 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-formyl-2-methylphenoxy)-3,5-dimethylbenzonitrile is sourced from PubChem (CID 105405600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).