ethyl (E)-2-cyano-7-oxo-7-phenylhept-4-enoate

C16H17NO3 — CID 134899560

IUPACethyl (E)-2-cyano-7-oxo-7-phenylhept-4-enoate
SMILESCCOC(=O)C(C#N)C/C=C/CC(=O)c1ccccc1
InChIInChI=1S/C16H17NO3/c1-2-20-16(19)14(12-17)10-6-7-11-15(18)13-8-4-3-5-9-13/h3-9,14H,2,10-11H2,1H3/b7-6+
InChIKeyLSNHQTGWMZRXJR-VOTSOKGWSA-N
MW271.32 g/mol
LogP2.91
Rot. Bonds7

About ethyl (E)-2-cyano-7-oxo-7-phenylhept-4-enoate

ethyl (E)-2-cyano-7-oxo-7-phenylhept-4-enoate (PubChem CID 134899560) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is ethyl (E)-2-cyano-7-oxo-7-phenylhept-4-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-7-oxo-7-phenylhept-4-enoate
PubChem CID134899560
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Nameethyl (E)-2-cyano-7-oxo-7-phenylhept-4-enoate
SMILESCCOC(=O)C(C#N)C/C=C/CC(=O)c1ccccc1
InChIInChI=1S/C16H17NO3/c1-2-20-16(19)14(12-17)10-6-7-11-15(18)13-8-4-3-5-9-13/h3-9,14H,2,10-11H2,1H3/b7-6+
InChIKeyLSNHQTGWMZRXJR-VOTSOKGWSA-N
XLogP2.91
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-cyano-5-phenylpent-4-enoate
CID 72737820
dipotassium;ethyl 2-cyano-4-oxo-4-phenylbutanoate;carbonate
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CID 11088527
ethyl 4-(4-bromophenyl)-2-cyano-4-oxobutanoate
CID 69499784
ethyl 2-cyano-3-oxo-3-phenylpropanoate
CID 3613418
(E)-5-oxo-5-phenylpent-2-enenitrile
CID 15568412
ethyl 2-cyano-5-phenylpentanoate
CID 14921743
ethyl 2-cyano-3-phenylpentanoate
CID 519797
ethyl (2E,5E)-8-oxo-3,8-diphenyl-2-trimethylstannylocta-2,5-dienoate
CID 11409365
ethyl 2-cyano-5-(4-methoxyphenyl)hex-4-enoate
CID 71375900
ethyl 3-(4-chlorobenzoyl)-2-cyano-5-oxo-5-phenylpentanoate
CID 44614627
diethyl 2,4-dicyanopentanedioate
CID 15932776

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-7-oxo-7-phenylhept-4-enoate?
The IUPAC name of ethyl (E)-2-cyano-7-oxo-7-phenylhept-4-enoate (CID 134899560) is ethyl (E)-2-cyano-7-oxo-7-phenylhept-4-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-7-oxo-7-phenylhept-4-enoate?
The canonical SMILES for ethyl (E)-2-cyano-7-oxo-7-phenylhept-4-enoate is CCOC(=O)C(C#N)C/C=C/CC(=O)c1ccccc1.
What is the InChIKey of ethyl (E)-2-cyano-7-oxo-7-phenylhept-4-enoate?
The InChIKey is LSNHQTGWMZRXJR-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H17NO3/c1-2-20-16(19)14(12-17)10-6-7-11-15(18)13-8-4-3-5-9-13/h3-9,14H,2,10-11H2,1H3/b7-6+.
What are the key properties of ethyl (E)-2-cyano-7-oxo-7-phenylhept-4-enoate?
ethyl (E)-2-cyano-7-oxo-7-phenylhept-4-enoate has a molecular weight of 271.32 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-7-oxo-7-phenylhept-4-enoate is sourced from PubChem (CID 134899560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).