3-[[2-chloro-5-[(5-chloro-2-adamantylidene)-(2,2,2-trifluoroethoxy)methyl]phenoxy]-methylphosphoryl]oxypropanenitrile

C23H25Cl2F3NO4P — CID 58625300

IUPAC3-[[2-chloro-5-[(5-chloro-2-adamantylidene)-(2,2,2-trifluoroethoxy)methyl]phenoxy]-methylphosphoryl]oxypropanenitrile
SMILESCP(=O)(OCCC#N)Oc1cc(C(OCC(F)(F)F)=C2C3CC4CC2CC(Cl)(C4)C3)ccc1Cl
InChIInChI=1S/C23H25Cl2F3NO4P/c1-34(30,32-6-2-5-29)33-19-9-15(3-4-18(19)24)21(31-13-23(26,27)28)20-16-7-14-8-17(20)12-22(25,10-14)11-16/h3-4,9,14,16-17H,2,6-8,10-13H2,1H3/b21-20-
InChIKeyBESCJBYJXFSUIK-MRCUWXFGSA-N
MW538.33 g/mol
LogP7.58
Rot. Bonds8

About 3-[[2-chloro-5-[(5-chloro-2-adamantylidene)-(2,2,2-trifluoroethoxy)methyl]phenoxy]-methylphosphoryl]oxypropanenitrile

3-[[2-chloro-5-[(5-chloro-2-adamantylidene)-(2,2,2-trifluoroethoxy)methyl]phenoxy]-methylphosphoryl]oxypropanenitrile (PubChem CID 58625300) has the molecular formula C23H25Cl2F3NO4P and a molecular weight of 538.33 g/mol. Its IUPAC name is 3-[[2-chloro-5-[(5-chloro-2-adamantylidene)-(2,2,2-trifluoroethoxy)methyl]phenoxy]-methylphosphoryl]oxypropanenitrile.

Molecular Properties

Compound Name3-[[2-chloro-5-[(5-chloro-2-adamantylidene)-(2,2,2-trifluoroethoxy)methyl]phenoxy]-methylphosphoryl]oxypropanenitrile
PubChem CID58625300
Molecular FormulaC23H25Cl2F3NO4P
Molecular Weight538.33 g/mol
Exact Mass537.09
IUPAC Name3-[[2-chloro-5-[(5-chloro-2-adamantylidene)-(2,2,2-trifluoroethoxy)methyl]phenoxy]-methylphosphoryl]oxypropanenitrile
SMILESCP(=O)(OCCC#N)Oc1cc(C(OCC(F)(F)F)=C2C3CC4CC2CC(Cl)(C4)C3)ccc1Cl
InChIInChI=1S/C23H25Cl2F3NO4P/c1-34(30,32-6-2-5-29)33-19-9-15(3-4-18(19)24)21(31-13-23(26,27)28)20-16-7-14-8-17(20)12-22(25,10-14)11-16/h3-4,9,14,16-17H,2,6-8,10-13H2,1H3/b21-20-
InChIKeyBESCJBYJXFSUIK-MRCUWXFGSA-N
XLogP7.58
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.33
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-5-[(5-chloro-2-adamantylidene)-(2,2,2-trifluoroethoxy)methyl]phenoxy]-methylphosphoryl]oxypropanenitrile?
The IUPAC name of 3-[[2-chloro-5-[(5-chloro-2-adamantylidene)-(2,2,2-trifluoroethoxy)methyl]phenoxy]-methylphosphoryl]oxypropanenitrile (CID 58625300) is 3-[[2-chloro-5-[(5-chloro-2-adamantylidene)-(2,2,2-trifluoroethoxy)methyl]phenoxy]-methylphosphoryl]oxypropanenitrile.
What is the SMILES notation for 3-[[2-chloro-5-[(5-chloro-2-adamantylidene)-(2,2,2-trifluoroethoxy)methyl]phenoxy]-methylphosphoryl]oxypropanenitrile?
The canonical SMILES for 3-[[2-chloro-5-[(5-chloro-2-adamantylidene)-(2,2,2-trifluoroethoxy)methyl]phenoxy]-methylphosphoryl]oxypropanenitrile is CP(=O)(OCCC#N)Oc1cc(C(OCC(F)(F)F)=C2C3CC4CC2CC(Cl)(C4)C3)ccc1Cl.
What is the InChIKey of 3-[[2-chloro-5-[(5-chloro-2-adamantylidene)-(2,2,2-trifluoroethoxy)methyl]phenoxy]-methylphosphoryl]oxypropanenitrile?
The InChIKey is BESCJBYJXFSUIK-MRCUWXFGSA-N. The full InChI is InChI=1S/C23H25Cl2F3NO4P/c1-34(30,32-6-2-5-29)33-19-9-15(3-4-18(19)24)21(31-13-23(26,27)28)20-16-7-14-8-17(20)12-22(25,10-14)11-16/h3-4,9,14,16-17H,2,6-8,10-13H2,1H3/b21-20-.
What are the key properties of 3-[[2-chloro-5-[(5-chloro-2-adamantylidene)-(2,2,2-trifluoroethoxy)methyl]phenoxy]-methylphosphoryl]oxypropanenitrile?
3-[[2-chloro-5-[(5-chloro-2-adamantylidene)-(2,2,2-trifluoroethoxy)methyl]phenoxy]-methylphosphoryl]oxypropanenitrile has a molecular weight of 538.33 g/mol, XLogP of 7.58, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-5-[(5-chloro-2-adamantylidene)-(2,2,2-trifluoroethoxy)methyl]phenoxy]-methylphosphoryl]oxypropanenitrile is sourced from PubChem (CID 58625300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).