6-phenyl-2-propoxy-3-undecan-3-ylbenzonitrile

C27H37NO — CID 175058402

IUPAC6-phenyl-2-propoxy-3-undecan-3-ylbenzonitrile
SMILESCCCCCCCCC(CC)c1ccc(-c2ccccc2)c(C#N)c1OCCC
InChIInChI=1S/C27H37NO/c1-4-7-8-9-10-12-15-22(6-3)25-19-18-24(23-16-13-11-14-17-23)26(21-28)27(25)29-20-5-2/h11,13-14,16-19,22H,4-10,12,15,20H2,1-3H3
InChIKeyZRZUDGXLDYYSCM-UHFFFAOYSA-N
MW391.60 g/mol
LogP8.26
Rot. Bonds13

About 6-phenyl-2-propoxy-3-undecan-3-ylbenzonitrile

6-phenyl-2-propoxy-3-undecan-3-ylbenzonitrile (PubChem CID 175058402) has the molecular formula C27H37NO and a molecular weight of 391.60 g/mol. Its IUPAC name is 6-phenyl-2-propoxy-3-undecan-3-ylbenzonitrile.

Molecular Properties

Compound Name6-phenyl-2-propoxy-3-undecan-3-ylbenzonitrile
PubChem CID175058402
Molecular FormulaC27H37NO
Molecular Weight391.60 g/mol
Exact Mass391.29
IUPAC Name6-phenyl-2-propoxy-3-undecan-3-ylbenzonitrile
SMILESCCCCCCCCC(CC)c1ccc(-c2ccccc2)c(C#N)c1OCCC
InChIInChI=1S/C27H37NO/c1-4-7-8-9-10-12-15-22(6-3)25-19-18-24(23-16-13-11-14-17-23)26(21-28)27(25)29-20-5-2/h11,13-14,16-19,22H,4-10,12,15,20H2,1-3H3
InChIKeyZRZUDGXLDYYSCM-UHFFFAOYSA-N
XLogP8.26
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.60
LogP ≤ 58.26
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

2-decoxy-6-phenylbenzonitrile
CID 70475656
2-(2-propoxy-3-undecan-3-ylphenyl)-6-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzonitrile
CID 175061444
2-[3-(4-phenylphenoxy)propyl]nonanenitrile
CID 67732048
2-dodecan-3-ylphenol
CID 12820018
2-tetradecan-3-ylphenol
CID 66866793
1-decan-3-yl-2-methylbenzene
CID 152506171
1-(bromomethyl)-2-decan-3-ylbenzene
CID 19808859
3,6-diphenylbenzene-1,2-dicarbonitrile
CID 10945840
octan-3-ylbenzene
CID 519547
2,3,7,10-tetrahexoxy-6,11-diphenyltriphenylene
CID 132990475
2-(2-nonan-3-ylphenyl)phenol
CID 66866452
2-(3-decan-3-yl-2-methylsulfonylphenyl)benzonitrile
CID 175116836

Frequently Asked Questions

What is the IUPAC name of 6-phenyl-2-propoxy-3-undecan-3-ylbenzonitrile?
The IUPAC name of 6-phenyl-2-propoxy-3-undecan-3-ylbenzonitrile (CID 175058402) is 6-phenyl-2-propoxy-3-undecan-3-ylbenzonitrile.
What is the SMILES notation for 6-phenyl-2-propoxy-3-undecan-3-ylbenzonitrile?
The canonical SMILES for 6-phenyl-2-propoxy-3-undecan-3-ylbenzonitrile is CCCCCCCCC(CC)c1ccc(-c2ccccc2)c(C#N)c1OCCC.
What is the InChIKey of 6-phenyl-2-propoxy-3-undecan-3-ylbenzonitrile?
The InChIKey is ZRZUDGXLDYYSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO/c1-4-7-8-9-10-12-15-22(6-3)25-19-18-24(23-16-13-11-14-17-23)26(21-28)27(25)29-20-5-2/h11,13-14,16-19,22H,4-10,12,15,20H2,1-3H3.
What are the key properties of 6-phenyl-2-propoxy-3-undecan-3-ylbenzonitrile?
6-phenyl-2-propoxy-3-undecan-3-ylbenzonitrile has a molecular weight of 391.60 g/mol, XLogP of 8.26, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-2-propoxy-3-undecan-3-ylbenzonitrile is sourced from PubChem (CID 175058402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).