2-decoxy-6-phenylbenzonitrile

C23H29NO — CID 70475656

IUPAC2-decoxy-6-phenylbenzonitrile
SMILESCCCCCCCCCCOc1cccc(-c2ccccc2)c1C#N
InChIInChI=1S/C23H29NO/c1-2-3-4-5-6-7-8-12-18-25-23-17-13-16-21(22(23)19-24)20-14-10-9-11-15-20/h9-11,13-17H,2-8,12,18H2,1H3
InChIKeyWOECLOCKUKBTSO-UHFFFAOYSA-N
MW335.49 g/mol
LogP6.74
Rot. Bonds11

About 2-decoxy-6-phenylbenzonitrile

2-decoxy-6-phenylbenzonitrile (PubChem CID 70475656) has the molecular formula C23H29NO and a molecular weight of 335.49 g/mol. Its IUPAC name is 2-decoxy-6-phenylbenzonitrile.

Molecular Properties

Compound Name2-decoxy-6-phenylbenzonitrile
PubChem CID70475656
Molecular FormulaC23H29NO
Molecular Weight335.49 g/mol
Exact Mass335.22
IUPAC Name2-decoxy-6-phenylbenzonitrile
SMILESCCCCCCCCCCOc1cccc(-c2ccccc2)c1C#N
InChIInChI=1S/C23H29NO/c1-2-3-4-5-6-7-8-12-18-25-23-17-13-16-21(22(23)19-24)20-14-10-9-11-15-20/h9-11,13-17H,2-8,12,18H2,1H3
InChIKeyWOECLOCKUKBTSO-UHFFFAOYSA-N
XLogP6.74
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.49
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-octadecoxy-2-phenylbenzene
CID 70983974
1-heptoxy-2,3-diphenylbenzene
CID 91223664
2-chloro-6-hexoxybenzonitrile
CID 63513082
1-pentoxy-2-(4-phenylphenyl)benzene
CID 173284868
2-butoxy-6-phenylmethoxybenzonitrile
CID 90930969
2-hexoxynaphthalene-1-carbonitrile
CID 22685453
3-butoxybenzene-1,2-dicarbonitrile
CID 18469841
2-decoxy-6-phenylbenzoyl chloride
CID 54019687
2-hexoxy-6-nitrobenzonitrile
CID 125468963
1-ethoxy-3-hexoxy-2-phenylbenzene
CID 141138385
1-butoxy-2-fluoro-3-phenylbenzene
CID 175805388
2-[4-(dipropylamino)phenyl]-6-(2-methoxyethoxy)benzonitrile
CID 122682530

Frequently Asked Questions

What is the IUPAC name of 2-decoxy-6-phenylbenzonitrile?
The IUPAC name of 2-decoxy-6-phenylbenzonitrile (CID 70475656) is 2-decoxy-6-phenylbenzonitrile.
What is the SMILES notation for 2-decoxy-6-phenylbenzonitrile?
The canonical SMILES for 2-decoxy-6-phenylbenzonitrile is CCCCCCCCCCOc1cccc(-c2ccccc2)c1C#N.
What is the InChIKey of 2-decoxy-6-phenylbenzonitrile?
The InChIKey is WOECLOCKUKBTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO/c1-2-3-4-5-6-7-8-12-18-25-23-17-13-16-21(22(23)19-24)20-14-10-9-11-15-20/h9-11,13-17H,2-8,12,18H2,1H3.
What are the key properties of 2-decoxy-6-phenylbenzonitrile?
2-decoxy-6-phenylbenzonitrile has a molecular weight of 335.49 g/mol, XLogP of 6.74, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decoxy-6-phenylbenzonitrile is sourced from PubChem (CID 70475656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).