3-O-(2-cyano-2-phenylpentanoyl) 1-O-ethyl propanedioate

C17H19NO5 — CID 154308727

IUPAC3-O-(2-cyano-2-phenylpentanoyl) 1-O-ethyl propanedioate
SMILESCCCC(C#N)(C(=O)OC(=O)CC(=O)OCC)c1ccccc1
InChIInChI=1S/C17H19NO5/c1-3-10-17(12-18,13-8-6-5-7-9-13)16(21)23-15(20)11-14(19)22-4-2/h5-9H,3-4,10-11H2,1-2H3
InChIKeySCZMNKZIMRSEIK-UHFFFAOYSA-N
MW317.34 g/mol
LogP2.27
Rot. Bonds7

About 3-O-(2-cyano-2-phenylpentanoyl) 1-O-ethyl propanedioate

3-O-(2-cyano-2-phenylpentanoyl) 1-O-ethyl propanedioate (PubChem CID 154308727) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is 3-O-(2-cyano-2-phenylpentanoyl) 1-O-ethyl propanedioate.

Molecular Properties

Compound Name3-O-(2-cyano-2-phenylpentanoyl) 1-O-ethyl propanedioate
PubChem CID154308727
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name3-O-(2-cyano-2-phenylpentanoyl) 1-O-ethyl propanedioate
SMILESCCCC(C#N)(C(=O)OC(=O)CC(=O)OCC)c1ccccc1
InChIInChI=1S/C17H19NO5/c1-3-10-17(12-18,13-8-6-5-7-9-13)16(21)23-15(20)11-14(19)22-4-2/h5-9H,3-4,10-11H2,1-2H3
InChIKeySCZMNKZIMRSEIK-UHFFFAOYSA-N
XLogP2.27
TPSA93.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-bromo-2-cyano-2-phenylbutanoate
CID 135041307
2-acetyl-2-phenylpentanenitrile
CID 66432570
methyl (2S)-2-cyano-2-phenylbutanoate
CID 12851218
ethyl 2-cyano-2-phenylhex-4-ynoate
CID 24808232
ethyl 2-cyano-2-(4-methylphenyl)-4-phenylbutanoate
CID 138963989
bromo 2-(4-tert-butylphenyl)-2-cyanopentanoate
CID 175055596
triethyl (E)-6-cyano-6-phenylhex-3-ene-1,1,6-tricarboxylate
CID 134846713
ethyl 4,4-dicyano-3-phenylbut-3-enoate
CID 10514187
ethyl 2,3-dicyano-2-ethyl-3-phenylbutanoate
CID 117065662
(1-cyano-2,2,2-trifluoro-1-phenylethyl) ethyl carbonate
CID 121000603
ethyl (2S)-2-cyano-5-oxo-2-[3-(trifluoromethyl)phenyl]hexanoate
CID 102154827
tert-butyl (2R)-2-cyano-5-oxo-2-phenyldecanoate
CID 102590075

Frequently Asked Questions

What is the IUPAC name of 3-O-(2-cyano-2-phenylpentanoyl) 1-O-ethyl propanedioate?
The IUPAC name of 3-O-(2-cyano-2-phenylpentanoyl) 1-O-ethyl propanedioate (CID 154308727) is 3-O-(2-cyano-2-phenylpentanoyl) 1-O-ethyl propanedioate.
What is the SMILES notation for 3-O-(2-cyano-2-phenylpentanoyl) 1-O-ethyl propanedioate?
The canonical SMILES for 3-O-(2-cyano-2-phenylpentanoyl) 1-O-ethyl propanedioate is CCCC(C#N)(C(=O)OC(=O)CC(=O)OCC)c1ccccc1.
What is the InChIKey of 3-O-(2-cyano-2-phenylpentanoyl) 1-O-ethyl propanedioate?
The InChIKey is SCZMNKZIMRSEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5/c1-3-10-17(12-18,13-8-6-5-7-9-13)16(21)23-15(20)11-14(19)22-4-2/h5-9H,3-4,10-11H2,1-2H3.
What are the key properties of 3-O-(2-cyano-2-phenylpentanoyl) 1-O-ethyl propanedioate?
3-O-(2-cyano-2-phenylpentanoyl) 1-O-ethyl propanedioate has a molecular weight of 317.34 g/mol, XLogP of 2.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(2-cyano-2-phenylpentanoyl) 1-O-ethyl propanedioate is sourced from PubChem (CID 154308727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).