[4-(2-oxobut-3-enoxy)phenyl] 4-cyanobenzoate

C18H13NO4 — CID 121338826

IUPAC[4-(2-oxobut-3-enoxy)phenyl] 4-cyanobenzoate
SMILESC=CC(=O)COc1ccc(OC(=O)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C18H13NO4/c1-2-15(20)12-22-16-7-9-17(10-8-16)23-18(21)14-5-3-13(11-19)4-6-14/h2-10H,1,12H2
InChIKeyGEZNNXFSUFLLNK-UHFFFAOYSA-N
MW307.31 g/mol
LogP2.91
Rot. Bonds6

About [4-(2-oxobut-3-enoxy)phenyl] 4-cyanobenzoate

[4-(2-oxobut-3-enoxy)phenyl] 4-cyanobenzoate (PubChem CID 121338826) has the molecular formula C18H13NO4 and a molecular weight of 307.31 g/mol. Its IUPAC name is [4-(2-oxobut-3-enoxy)phenyl] 4-cyanobenzoate.

Molecular Properties

Compound Name[4-(2-oxobut-3-enoxy)phenyl] 4-cyanobenzoate
PubChem CID121338826
Molecular FormulaC18H13NO4
Molecular Weight307.31 g/mol
Exact Mass307.08
IUPAC Name[4-(2-oxobut-3-enoxy)phenyl] 4-cyanobenzoate
SMILESC=CC(=O)COc1ccc(OC(=O)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C18H13NO4/c1-2-15(20)12-22-16-7-9-17(10-8-16)23-18(21)14-5-3-13(11-19)4-6-14/h2-10H,1,12H2
InChIKeyGEZNNXFSUFLLNK-UHFFFAOYSA-N
XLogP2.91
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-cyanophenyl) 4-(2-oxobut-3-enoxy)benzoate
CID 90898711
(4-cyanophenyl) 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 59768911
(4-cyanophenyl) 4-ethoxybenzoate;ethene;tungsten(2+)
CID 21138388
[4-(4-cyanophenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;(4-cyanophenyl) 4-(2-prop-2-enoyloxyethoxy)benzoate
CID 162222921
[4-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]phenyl] 4-(2-oxobut-3-enoxy)benzoate
CID 58309233
[4-(4-cyanophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59748502
(4-ethenylphenyl) 4-(4-cyanophenyl)benzoate
CID 134412865
[4-(8-prop-2-enoyloxyoctoxycarbonyl)phenyl] 4-cyanobenzoate
CID 102401537
[4-[4-(2-oxobut-3-enoxy)benzoyl]phenyl] 4-(3-ethenoxypropoxy)benzoate
CID 58773881
[4-(7-prop-2-enoyloxyheptoxycarbonyl)phenyl] 4-cyanobenzoate
CID 102401535
(4-cyanophenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
CID 58234144
(4-cyanophenyl) 4-bromobenzoate
CID 7741401

Frequently Asked Questions

What is the IUPAC name of [4-(2-oxobut-3-enoxy)phenyl] 4-cyanobenzoate?
The IUPAC name of [4-(2-oxobut-3-enoxy)phenyl] 4-cyanobenzoate (CID 121338826) is [4-(2-oxobut-3-enoxy)phenyl] 4-cyanobenzoate.
What is the SMILES notation for [4-(2-oxobut-3-enoxy)phenyl] 4-cyanobenzoate?
The canonical SMILES for [4-(2-oxobut-3-enoxy)phenyl] 4-cyanobenzoate is C=CC(=O)COc1ccc(OC(=O)c2ccc(C#N)cc2)cc1.
What is the InChIKey of [4-(2-oxobut-3-enoxy)phenyl] 4-cyanobenzoate?
The InChIKey is GEZNNXFSUFLLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO4/c1-2-15(20)12-22-16-7-9-17(10-8-16)23-18(21)14-5-3-13(11-19)4-6-14/h2-10H,1,12H2.
What are the key properties of [4-(2-oxobut-3-enoxy)phenyl] 4-cyanobenzoate?
[4-(2-oxobut-3-enoxy)phenyl] 4-cyanobenzoate has a molecular weight of 307.31 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-oxobut-3-enoxy)phenyl] 4-cyanobenzoate is sourced from PubChem (CID 121338826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).