5-[4-(chloromethyl)phenoxy]pentanenitrile;triphenylphosphane

C30H29ClNOP — CID 88504537

IUPAC5-[4-(chloromethyl)phenoxy]pentanenitrile;triphenylphosphane
SMILESN#CCCCCOc1ccc(CCl)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C12H14ClNO/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-10-11-4-6-12(7-5-11)15-9-3-1-2-8-14/h1-15H;4-7H,1-3,9-10H2
InChIKeyCPRREIKTPFLIEY-UHFFFAOYSA-N
MW486.00 g/mol
LogP6.94
Rot. Bonds9

About 5-[4-(chloromethyl)phenoxy]pentanenitrile;triphenylphosphane

5-[4-(chloromethyl)phenoxy]pentanenitrile;triphenylphosphane (PubChem CID 88504537) has the molecular formula C30H29ClNOP and a molecular weight of 486.00 g/mol. Its IUPAC name is 5-[4-(chloromethyl)phenoxy]pentanenitrile;triphenylphosphane.

Molecular Properties

Compound Name5-[4-(chloromethyl)phenoxy]pentanenitrile;triphenylphosphane
PubChem CID88504537
Molecular FormulaC30H29ClNOP
Molecular Weight486.00 g/mol
Exact Mass485.17
IUPAC Name5-[4-(chloromethyl)phenoxy]pentanenitrile;triphenylphosphane
SMILESN#CCCCCOc1ccc(CCl)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C12H14ClNO/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-10-11-4-6-12(7-5-11)15-9-3-1-2-8-14/h1-15H;4-7H,1-3,9-10H2
InChIKeyCPRREIKTPFLIEY-UHFFFAOYSA-N
XLogP6.94
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.00
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(chloromethyl)-4-(4-phenoxybutoxy)benzene
CID 23206644
7-[4-[10-[4-(6-cyanohexoxy)phenoxy]decoxy]phenoxy]heptanenitrile
CID 102361526
3-[4-[7-[4-(2-cyanoethyl)phenoxy]heptoxy]phenyl]propanenitrile
CID 67069748
2-[4-(chloromethyl)phenoxy]acetonitrile
CID 23514379
5-[4-(2-hydroxypropyl)phenoxy]pentanenitrile
CID 113323096
5-(3-phenoxypropylamino)pentanenitrile
CID 60697093
4-[4-[(2-phenylhydrazinyl)methyl]phenoxy]butanenitrile
CID 169386261
1-(chloromethyl)-4-octadecoxybenzene
CID 11463563
6-[4-(4-butoxyphenyl)phenoxy]hexanenitrile
CID 102269958
4-(3-phenoxypropylamino)butanenitrile
CID 60696999
tris[4-(chloromethyl)phenyl]phosphane
CID 139967908
1-(chloromethyl)-4-(3-methoxypropoxy)benzene
CID 60925978

Frequently Asked Questions

What is the IUPAC name of 5-[4-(chloromethyl)phenoxy]pentanenitrile;triphenylphosphane?
The IUPAC name of 5-[4-(chloromethyl)phenoxy]pentanenitrile;triphenylphosphane (CID 88504537) is 5-[4-(chloromethyl)phenoxy]pentanenitrile;triphenylphosphane.
What is the SMILES notation for 5-[4-(chloromethyl)phenoxy]pentanenitrile;triphenylphosphane?
The canonical SMILES for 5-[4-(chloromethyl)phenoxy]pentanenitrile;triphenylphosphane is N#CCCCCOc1ccc(CCl)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 5-[4-(chloromethyl)phenoxy]pentanenitrile;triphenylphosphane?
The InChIKey is CPRREIKTPFLIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15P.C12H14ClNO/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-10-11-4-6-12(7-5-11)15-9-3-1-2-8-14/h1-15H;4-7H,1-3,9-10H2.
What are the key properties of 5-[4-(chloromethyl)phenoxy]pentanenitrile;triphenylphosphane?
5-[4-(chloromethyl)phenoxy]pentanenitrile;triphenylphosphane has a molecular weight of 486.00 g/mol, XLogP of 6.94, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(chloromethyl)phenoxy]pentanenitrile;triphenylphosphane is sourced from PubChem (CID 88504537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).