phenyl 5-cyano-5-ethyl-2-phenylnon-2-enoate

C24H27NO2 — CID 138691388

IUPACphenyl 5-cyano-5-ethyl-2-phenylnon-2-enoate
SMILESCCCCC(C#N)(CC)CC=C(C(=O)Oc1ccccc1)c1ccccc1
InChIInChI=1S/C24H27NO2/c1-3-5-17-24(4-2,19-25)18-16-22(20-12-8-6-9-13-20)23(26)27-21-14-10-7-11-15-21/h6-16H,3-5,17-18H2,1-2H3
InChIKeyZFIQHDOCLALVTK-UHFFFAOYSA-N
MW361.49 g/mol
LogP6.18
Rot. Bonds9

About phenyl 5-cyano-5-ethyl-2-phenylnon-2-enoate

phenyl 5-cyano-5-ethyl-2-phenylnon-2-enoate (PubChem CID 138691388) has the molecular formula C24H27NO2 and a molecular weight of 361.49 g/mol. Its IUPAC name is phenyl 5-cyano-5-ethyl-2-phenylnon-2-enoate.

Molecular Properties

Compound Namephenyl 5-cyano-5-ethyl-2-phenylnon-2-enoate
PubChem CID138691388
Molecular FormulaC24H27NO2
Molecular Weight361.49 g/mol
Exact Mass361.20
IUPAC Namephenyl 5-cyano-5-ethyl-2-phenylnon-2-enoate
SMILESCCCCC(C#N)(CC)CC=C(C(=O)Oc1ccccc1)c1ccccc1
InChIInChI=1S/C24H27NO2/c1-3-5-17-24(4-2,19-25)18-16-22(20-12-8-6-9-13-20)23(26)27-21-14-10-7-11-15-21/h6-16H,3-5,17-18H2,1-2H3
InChIKeyZFIQHDOCLALVTK-UHFFFAOYSA-N
XLogP6.18
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.49
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl 5-cyano-5-ethyl-2-phenylnon-2-enoate?
The IUPAC name of phenyl 5-cyano-5-ethyl-2-phenylnon-2-enoate (CID 138691388) is phenyl 5-cyano-5-ethyl-2-phenylnon-2-enoate.
What is the SMILES notation for phenyl 5-cyano-5-ethyl-2-phenylnon-2-enoate?
The canonical SMILES for phenyl 5-cyano-5-ethyl-2-phenylnon-2-enoate is CCCCC(C#N)(CC)CC=C(C(=O)Oc1ccccc1)c1ccccc1.
What is the InChIKey of phenyl 5-cyano-5-ethyl-2-phenylnon-2-enoate?
The InChIKey is ZFIQHDOCLALVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO2/c1-3-5-17-24(4-2,19-25)18-16-22(20-12-8-6-9-13-20)23(26)27-21-14-10-7-11-15-21/h6-16H,3-5,17-18H2,1-2H3.
What are the key properties of phenyl 5-cyano-5-ethyl-2-phenylnon-2-enoate?
phenyl 5-cyano-5-ethyl-2-phenylnon-2-enoate has a molecular weight of 361.49 g/mol, XLogP of 6.18, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 5-cyano-5-ethyl-2-phenylnon-2-enoate is sourced from PubChem (CID 138691388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).