methyl 4-(cyanomethoxy)-2,2-diphenylbutanoate

C19H19NO3 — CID 162514854

IUPACmethyl 4-(cyanomethoxy)-2,2-diphenylbutanoate
SMILESCOC(=O)C(CCOCC#N)(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H19NO3/c1-22-18(21)19(12-14-23-15-13-20,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11H,12,14-15H2,1H3
InChIKeySPHXRYXZFZOSEN-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.08
Rot. Bonds7

About methyl 4-(cyanomethoxy)-2,2-diphenylbutanoate

methyl 4-(cyanomethoxy)-2,2-diphenylbutanoate (PubChem CID 162514854) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is methyl 4-(cyanomethoxy)-2,2-diphenylbutanoate.

Molecular Properties

Compound Namemethyl 4-(cyanomethoxy)-2,2-diphenylbutanoate
PubChem CID162514854
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Namemethyl 4-(cyanomethoxy)-2,2-diphenylbutanoate
SMILESCOC(=O)C(CCOCC#N)(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H19NO3/c1-22-18(21)19(12-14-23-15-13-20,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11H,12,14-15H2,1H3
InChIKeySPHXRYXZFZOSEN-UHFFFAOYSA-N
XLogP3.08
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-cyano-2-naphthalen-2-yl-2-phenylhexanoate
CID 162514884
methyl 3-cyano-2-hydroxy-2-phenylpropanoate
CID 131858436
ethyl 4-cyano-2,2-diphenylbutanoate
CID 67358715
methyl (2S)-2-cyano-2-phenylbutanoate
CID 12851218
methyl 2,2-bis(4-chlorophenyl)-6-cyanohexanoate
CID 162514890
cyanomethyl 2-hydroxy-2,2-diphenylacetate
CID 2672911
methyl (2S)-3-bromo-2-hydroxy-2-phenylpropanoate
CID 99866628
methyl 2-amino-2-phenyl-3-(3,3,3-trifluoropropoxy)propanoate
CID 82958729
methyl 2-cyano-3-methyl-2-phenylbutanoate
CID 141339587
methyl 2,2-dibromo-2-phenylacetate
CID 59974916
methyl 2-(methylamino)-4-pentoxy-2-phenylbutanoate
CID 116694335
methyl 4-methoxy-2-phenyl-2-(propan-2-ylamino)butanoate
CID 116694272

Frequently Asked Questions

What is the IUPAC name of methyl 4-(cyanomethoxy)-2,2-diphenylbutanoate?
The IUPAC name of methyl 4-(cyanomethoxy)-2,2-diphenylbutanoate (CID 162514854) is methyl 4-(cyanomethoxy)-2,2-diphenylbutanoate.
What is the SMILES notation for methyl 4-(cyanomethoxy)-2,2-diphenylbutanoate?
The canonical SMILES for methyl 4-(cyanomethoxy)-2,2-diphenylbutanoate is COC(=O)C(CCOCC#N)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 4-(cyanomethoxy)-2,2-diphenylbutanoate?
The InChIKey is SPHXRYXZFZOSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-22-18(21)19(12-14-23-15-13-20,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11H,12,14-15H2,1H3.
What are the key properties of methyl 4-(cyanomethoxy)-2,2-diphenylbutanoate?
methyl 4-(cyanomethoxy)-2,2-diphenylbutanoate has a molecular weight of 309.37 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(cyanomethoxy)-2,2-diphenylbutanoate is sourced from PubChem (CID 162514854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).