(4-cyanophenyl) 4-(2-oxobut-3-enoxy)benzoate

C18H13NO4 — CID 90898711

IUPAC(4-cyanophenyl) 4-(2-oxobut-3-enoxy)benzoate
SMILESC=CC(=O)COc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1
InChIInChI=1S/C18H13NO4/c1-2-15(20)12-22-16-9-5-14(6-10-16)18(21)23-17-7-3-13(11-19)4-8-17/h2-10H,1,12H2
InChIKeyNOXRLZYHDIMBBP-UHFFFAOYSA-N
MW307.31 g/mol
LogP2.91
Rot. Bonds6

About (4-cyanophenyl) 4-(2-oxobut-3-enoxy)benzoate

(4-cyanophenyl) 4-(2-oxobut-3-enoxy)benzoate (PubChem CID 90898711) has the molecular formula C18H13NO4 and a molecular weight of 307.31 g/mol. Its IUPAC name is (4-cyanophenyl) 4-(2-oxobut-3-enoxy)benzoate.

Molecular Properties

Compound Name(4-cyanophenyl) 4-(2-oxobut-3-enoxy)benzoate
PubChem CID90898711
Molecular FormulaC18H13NO4
Molecular Weight307.31 g/mol
Exact Mass307.08
IUPAC Name(4-cyanophenyl) 4-(2-oxobut-3-enoxy)benzoate
SMILESC=CC(=O)COc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1
InChIInChI=1S/C18H13NO4/c1-2-15(20)12-22-16-9-5-14(6-10-16)18(21)23-17-7-3-13(11-19)4-8-17/h2-10H,1,12H2
InChIKeyNOXRLZYHDIMBBP-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-(2-oxobut-3-enoxy)phenyl] 4-cyanobenzoate
CID 121338826
(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-cyanophenyl) 4-(2-oxobut-3-enoxy)benzoate?
The IUPAC name of (4-cyanophenyl) 4-(2-oxobut-3-enoxy)benzoate (CID 90898711) is (4-cyanophenyl) 4-(2-oxobut-3-enoxy)benzoate.
What is the SMILES notation for (4-cyanophenyl) 4-(2-oxobut-3-enoxy)benzoate?
The canonical SMILES for (4-cyanophenyl) 4-(2-oxobut-3-enoxy)benzoate is C=CC(=O)COc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1.
What is the InChIKey of (4-cyanophenyl) 4-(2-oxobut-3-enoxy)benzoate?
The InChIKey is NOXRLZYHDIMBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO4/c1-2-15(20)12-22-16-9-5-14(6-10-16)18(21)23-17-7-3-13(11-19)4-8-17/h2-10H,1,12H2.
What are the key properties of (4-cyanophenyl) 4-(2-oxobut-3-enoxy)benzoate?
(4-cyanophenyl) 4-(2-oxobut-3-enoxy)benzoate 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-cyanophenyl) 4-(2-oxobut-3-enoxy)benzoate is sourced from PubChem (CID 90898711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).