[4-[2-cyano-2-[4-(2-phenylacetyl)oxyphenyl]ethyl]phenyl] 2-phenylacetate

C31H25NO4 — CID 134344429

IUPAC[4-[2-cyano-2-[4-(2-phenylacetyl)oxyphenyl]ethyl]phenyl] 2-phenylacetate
SMILESN#CC(Cc1ccc(OC(=O)Cc2ccccc2)cc1)c1ccc(OC(=O)Cc2ccccc2)cc1
InChIInChI=1S/C31H25NO4/c32-22-27(26-13-17-29(18-14-26)36-31(34)21-24-9-5-2-6-10-24)19-25-11-15-28(16-12-25)35-30(33)20-23-7-3-1-4-8-23/h1-18,27H,19-21H2
InChIKeyOMIPKHADBRBLNO-UHFFFAOYSA-N
MW475.54 g/mol
LogP5.83
Rot. Bonds9

About [4-[2-cyano-2-[4-(2-phenylacetyl)oxyphenyl]ethyl]phenyl] 2-phenylacetate

[4-[2-cyano-2-[4-(2-phenylacetyl)oxyphenyl]ethyl]phenyl] 2-phenylacetate (PubChem CID 134344429) has the molecular formula C31H25NO4 and a molecular weight of 475.54 g/mol. Its IUPAC name is [4-[2-cyano-2-[4-(2-phenylacetyl)oxyphenyl]ethyl]phenyl] 2-phenylacetate.

Molecular Properties

Compound Name[4-[2-cyano-2-[4-(2-phenylacetyl)oxyphenyl]ethyl]phenyl] 2-phenylacetate
PubChem CID134344429
Molecular FormulaC31H25NO4
Molecular Weight475.54 g/mol
Exact Mass475.18
IUPAC Name[4-[2-cyano-2-[4-(2-phenylacetyl)oxyphenyl]ethyl]phenyl] 2-phenylacetate
SMILESN#CC(Cc1ccc(OC(=O)Cc2ccccc2)cc1)c1ccc(OC(=O)Cc2ccccc2)cc1
InChIInChI=1S/C31H25NO4/c32-22-27(26-13-17-29(18-14-26)36-31(34)21-24-9-5-2-6-10-24)19-25-11-15-28(16-12-25)35-30(33)20-23-7-3-1-4-8-23/h1-18,27H,19-21H2
InChIKeyOMIPKHADBRBLNO-UHFFFAOYSA-N
XLogP5.83
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.54
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-propan-2-ylphenyl) 2-phenylacetate
CID 917902
phenyl 2-phenylacetate;zinc
CID 70522084
4-(2-cyano-2-phenylethyl)benzoic acid
CID 82139669
barium(2+);hydride;phenyl 2-phenylacetate
CID 174636717
phenyl 2-[4-(4-propan-2-ylphenoxy)phenyl]acetate
CID 158472100
4-[2-cyano-2-(4-ethoxyphenyl)ethyl]benzoic acid
CID 82139689
oxamic acid;3-[4-(2-phenylacetyl)oxyphenyl]propanoic acid
CID 143975054
2-[4-(dimethylamino)phenyl]-3-phenylpropanenitrile
CID 82139261
4-[2-(4-chlorophenyl)-2-cyanoethyl]benzoic acid
CID 82139671
4-[1-cyano-2-(3-methoxyphenyl)ethyl]benzoic acid
CID 82141126
3-[4-[hydroxy(oxido)amino]phenyl]-2-phenylpropanenitrile
CID 163164703
(4-cyanophenyl) 2-(4-ethylphenyl)acetate
CID 175960528

Frequently Asked Questions

What is the IUPAC name of [4-[2-cyano-2-[4-(2-phenylacetyl)oxyphenyl]ethyl]phenyl] 2-phenylacetate?
The IUPAC name of [4-[2-cyano-2-[4-(2-phenylacetyl)oxyphenyl]ethyl]phenyl] 2-phenylacetate (CID 134344429) is [4-[2-cyano-2-[4-(2-phenylacetyl)oxyphenyl]ethyl]phenyl] 2-phenylacetate.
What is the SMILES notation for [4-[2-cyano-2-[4-(2-phenylacetyl)oxyphenyl]ethyl]phenyl] 2-phenylacetate?
The canonical SMILES for [4-[2-cyano-2-[4-(2-phenylacetyl)oxyphenyl]ethyl]phenyl] 2-phenylacetate is N#CC(Cc1ccc(OC(=O)Cc2ccccc2)cc1)c1ccc(OC(=O)Cc2ccccc2)cc1.
What is the InChIKey of [4-[2-cyano-2-[4-(2-phenylacetyl)oxyphenyl]ethyl]phenyl] 2-phenylacetate?
The InChIKey is OMIPKHADBRBLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25NO4/c32-22-27(26-13-17-29(18-14-26)36-31(34)21-24-9-5-2-6-10-24)19-25-11-15-28(16-12-25)35-30(33)20-23-7-3-1-4-8-23/h1-18,27H,19-21H2.
What are the key properties of [4-[2-cyano-2-[4-(2-phenylacetyl)oxyphenyl]ethyl]phenyl] 2-phenylacetate?
[4-[2-cyano-2-[4-(2-phenylacetyl)oxyphenyl]ethyl]phenyl] 2-phenylacetate has a molecular weight of 475.54 g/mol, XLogP of 5.83, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-cyano-2-[4-(2-phenylacetyl)oxyphenyl]ethyl]phenyl] 2-phenylacetate is sourced from PubChem (CID 134344429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).