2-[2,5-didodecoxy-4-(isocyanomethyl)phenyl]acetonitrile

C34H56N2O2 — CID 157363147

IUPAC2-[2,5-didodecoxy-4-(isocyanomethyl)phenyl]acetonitrile
SMILES[C-]#[N+]Cc1cc(OCCCCCCCCCCCC)c(CC#N)cc1OCCCCCCCCCCCC
InChIInChI=1S/C34H56N2O2/c1-4-6-8-10-12-14-16-18-20-22-26-37-33-29-32(30-36-3)34(28-31(33)24-25-35)38-27-23-21-19-17-15-13-11-9-7-5-2/h28-29H,4-24,26-27,30H2,1-2H3
InChIKeyIUHABINFSINYDB-UHFFFAOYSA-N
MW524.83 g/mol
LogP10.77
Rot. Bonds26

About 2-[2,5-didodecoxy-4-(isocyanomethyl)phenyl]acetonitrile

2-[2,5-didodecoxy-4-(isocyanomethyl)phenyl]acetonitrile (PubChem CID 157363147) has the molecular formula C34H56N2O2 and a molecular weight of 524.83 g/mol. Its IUPAC name is 2-[2,5-didodecoxy-4-(isocyanomethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2,5-didodecoxy-4-(isocyanomethyl)phenyl]acetonitrile
PubChem CID157363147
Molecular FormulaC34H56N2O2
Molecular Weight524.83 g/mol
Exact Mass524.43
IUPAC Name2-[2,5-didodecoxy-4-(isocyanomethyl)phenyl]acetonitrile
SMILES[C-]#[N+]Cc1cc(OCCCCCCCCCCCC)c(CC#N)cc1OCCCCCCCCCCCC
InChIInChI=1S/C34H56N2O2/c1-4-6-8-10-12-14-16-18-20-22-26-37-33-29-32(30-36-3)34(28-31(33)24-25-35)38-27-23-21-19-17-15-13-11-9-7-5-2/h28-29H,4-24,26-27,30H2,1-2H3
InChIKeyIUHABINFSINYDB-UHFFFAOYSA-N
XLogP10.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.83
LogP ≤ 510.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromo-2,5-dihexoxyphenyl)acetonitrile
CID 640270
2-[2-(cyanomethyl)-4,5-dipropoxyphenyl]acetonitrile
CID 102359045
2-(2-pentoxyphenyl)acetonitrile
CID 19869712
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
1,4-bis(chloromethyl)-2,5-dipentoxybenzene
CID 71342783
[4-(dimethylsulfoniomethyl)-2,5-diheptoxyphenyl]methyl-dimethylsulfanium
CID 88515792
1,4-diheptoxy-2,5-dimethylbenzene
CID 59184182
2-[4-(cyanomethyl)-2,5-bis(3,7-dimethyloctoxy)phenyl]acetonitrile
CID 5060018
1,2-bis(chloromethyl)-4,5-dioctoxybenzene
CID 139761510
2-[2-(cyanomethyl)-4,5-diethoxyphenyl]acetonitrile
CID 102359044
1,4-bis(diethoxyphosphorylmethyl)-2,5-dioctadecoxybenzene
CID 102588000
2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
CID 100981967

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-didodecoxy-4-(isocyanomethyl)phenyl]acetonitrile?
The IUPAC name of 2-[2,5-didodecoxy-4-(isocyanomethyl)phenyl]acetonitrile (CID 157363147) is 2-[2,5-didodecoxy-4-(isocyanomethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[2,5-didodecoxy-4-(isocyanomethyl)phenyl]acetonitrile?
The canonical SMILES for 2-[2,5-didodecoxy-4-(isocyanomethyl)phenyl]acetonitrile is [C-]#[N+]Cc1cc(OCCCCCCCCCCCC)c(CC#N)cc1OCCCCCCCCCCCC.
What is the InChIKey of 2-[2,5-didodecoxy-4-(isocyanomethyl)phenyl]acetonitrile?
The InChIKey is IUHABINFSINYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H56N2O2/c1-4-6-8-10-12-14-16-18-20-22-26-37-33-29-32(30-36-3)34(28-31(33)24-25-35)38-27-23-21-19-17-15-13-11-9-7-5-2/h28-29H,4-24,26-27,30H2,1-2H3.
What are the key properties of 2-[2,5-didodecoxy-4-(isocyanomethyl)phenyl]acetonitrile?
2-[2,5-didodecoxy-4-(isocyanomethyl)phenyl]acetonitrile has a molecular weight of 524.83 g/mol, XLogP of 10.77, 26 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-didodecoxy-4-(isocyanomethyl)phenyl]acetonitrile is sourced from PubChem (CID 157363147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).