2-[3-(4-phenylphenoxy)propyl]nonanenitrile

C24H31NO — CID 67732048

IUPAC2-[3-(4-phenylphenoxy)propyl]nonanenitrile
SMILESCCCCCCCC(C#N)CCCOc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H31NO/c1-2-3-4-5-7-11-21(20-25)12-10-19-26-24-17-15-23(16-18-24)22-13-8-6-9-14-22/h6,8-9,13-18,21H,2-5,7,10-12,19H2,1H3
InChIKeyYTXNCLHWUWQLHT-UHFFFAOYSA-N
MW349.52 g/mol
LogP7.01
Rot. Bonds12

About 2-[3-(4-phenylphenoxy)propyl]nonanenitrile

2-[3-(4-phenylphenoxy)propyl]nonanenitrile (PubChem CID 67732048) has the molecular formula C24H31NO and a molecular weight of 349.52 g/mol. Its IUPAC name is 2-[3-(4-phenylphenoxy)propyl]nonanenitrile.

Molecular Properties

Compound Name2-[3-(4-phenylphenoxy)propyl]nonanenitrile
PubChem CID67732048
Molecular FormulaC24H31NO
Molecular Weight349.52 g/mol
Exact Mass349.24
IUPAC Name2-[3-(4-phenylphenoxy)propyl]nonanenitrile
SMILESCCCCCCCC(C#N)CCCOc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H31NO/c1-2-3-4-5-7-11-21(20-25)12-10-19-26-24-17-15-23(16-18-24)22-13-8-6-9-14-22/h6,8-9,13-18,21H,2-5,7,10-12,19H2,1H3
InChIKeyYTXNCLHWUWQLHT-UHFFFAOYSA-N
XLogP7.01
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.52
LogP ≤ 57.01
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-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
1-pentoxy-4-phenylbenzene
CID 7021155
1-[(6S)-6-methyldecoxy]-4-phenylbenzene
CID 54076059
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
6-[4-(4-butoxyphenyl)phenoxy]hexanenitrile
CID 102269958
1-(4-methylpentoxy)-4-phenylbenzene
CID 19777688
1,1'-biphenyl;4-octadecoxyphenol
CID 158943857
4-(trifluoromethyl)dodecoxybenzene
CID 122389329
1-decoxy-4-[4-(6-methyloctoxy)phenyl]benzene
CID 67920503
4-[4-(4-methyldodecoxy)phenyl]phenol
CID 70404459
pentoxybenzene;undecane
CID 174778179

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-phenylphenoxy)propyl]nonanenitrile?
The IUPAC name of 2-[3-(4-phenylphenoxy)propyl]nonanenitrile (CID 67732048) is 2-[3-(4-phenylphenoxy)propyl]nonanenitrile.
What is the SMILES notation for 2-[3-(4-phenylphenoxy)propyl]nonanenitrile?
The canonical SMILES for 2-[3-(4-phenylphenoxy)propyl]nonanenitrile is CCCCCCCC(C#N)CCCOc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-[3-(4-phenylphenoxy)propyl]nonanenitrile?
The InChIKey is YTXNCLHWUWQLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO/c1-2-3-4-5-7-11-21(20-25)12-10-19-26-24-17-15-23(16-18-24)22-13-8-6-9-14-22/h6,8-9,13-18,21H,2-5,7,10-12,19H2,1H3.
What are the key properties of 2-[3-(4-phenylphenoxy)propyl]nonanenitrile?
2-[3-(4-phenylphenoxy)propyl]nonanenitrile has a molecular weight of 349.52 g/mol, XLogP of 7.01, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-phenylphenoxy)propyl]nonanenitrile is sourced from PubChem (CID 67732048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).