(4-cyanophenyl) 4-ethoxybenzoate;ethene;tungsten(2+)

C18H15NO3W — CID 21138388

IUPAC(4-cyanophenyl) 4-ethoxybenzoate;ethene;tungsten(2+)
SMILES[CH2-]COc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1.[H][C-]=C.[W+2]
InChIInChI=1S/C16H12NO3.C2H3.W/c1-2-19-14-9-5-13(6-10-14)16(18)20-15-7-3-12(11-17)4-8-15;1-2;/h3-10H,1-2H2;1H,2H2;/q2*-1;+2
InChIKeyDNYJUEOOKCTDJS-UHFFFAOYSA-N
MW477.16 g/mol
LogP3.59
Rot. Bonds4

About (4-cyanophenyl) 4-ethoxybenzoate;ethene;tungsten(2+)

(4-cyanophenyl) 4-ethoxybenzoate;ethene;tungsten(2+) (PubChem CID 21138388) has the molecular formula C18H15NO3W and a molecular weight of 477.16 g/mol. Its IUPAC name is (4-cyanophenyl) 4-ethoxybenzoate;ethene;tungsten(2+).

Molecular Properties

Compound Name(4-cyanophenyl) 4-ethoxybenzoate;ethene;tungsten(2+)
PubChem CID21138388
Molecular FormulaC18H15NO3W
Molecular Weight477.16 g/mol
Exact Mass477.06
IUPAC Name(4-cyanophenyl) 4-ethoxybenzoate;ethene;tungsten(2+)
SMILES[CH2-]COc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1.[H][C-]=C.[W+2]
InChIInChI=1S/C16H12NO3.C2H3.W/c1-2-19-14-9-5-13(6-10-14)16(18)20-15-7-3-12(11-17)4-8-15;1-2;/h3-10H,1-2H2;1H,2H2;/q2*-1;+2
InChIKeyDNYJUEOOKCTDJS-UHFFFAOYSA-N
XLogP3.59
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.16
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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-(2-oxobut-3-enoxy)phenyl] 4-cyanobenzoate
CID 121338826
(4-cyanophenyl) 4-(2-methylbutoxy)benzoate
CID 605615
[4-(4-cyanophenoxy)carbonylphenyl] 4-hexadecoxybenzoate
CID 122231894
(4-cyanophenyl) 4-bromobenzoate
CID 7741401
(4-carbamoylphenyl) 4-cyanobenzoate
CID 8803287
(4-bromophenyl) 4-cyanobenzoate
CID 2667092
[4-(4-cyanophenoxy)carbonylphenyl] 4-aminobenzoate
CID 101015731
(4-cyanophenyl) 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 59768911
(4-cyanophenyl) 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
CID 102381222
[4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate
CID 86118969
[4-(4-cyanophenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;(4-cyanophenyl) 4-(2-prop-2-enoyloxyethoxy)benzoate
CID 162222921

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 4-ethoxybenzoate;ethene;tungsten(2+)?
The IUPAC name of (4-cyanophenyl) 4-ethoxybenzoate;ethene;tungsten(2+) (CID 21138388) is (4-cyanophenyl) 4-ethoxybenzoate;ethene;tungsten(2+).
What is the SMILES notation for (4-cyanophenyl) 4-ethoxybenzoate;ethene;tungsten(2+)?
The canonical SMILES for (4-cyanophenyl) 4-ethoxybenzoate;ethene;tungsten(2+) is [CH2-]COc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1.[H][C-]=C.[W+2].
What is the InChIKey of (4-cyanophenyl) 4-ethoxybenzoate;ethene;tungsten(2+)?
The InChIKey is DNYJUEOOKCTDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12NO3.C2H3.W/c1-2-19-14-9-5-13(6-10-14)16(18)20-15-7-3-12(11-17)4-8-15;1-2;/h3-10H,1-2H2;1H,2H2;/q2*-1;+2.
What are the key properties of (4-cyanophenyl) 4-ethoxybenzoate;ethene;tungsten(2+)?
(4-cyanophenyl) 4-ethoxybenzoate;ethene;tungsten(2+) has a molecular weight of 477.16 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 4-ethoxybenzoate;ethene;tungsten(2+) is sourced from PubChem (CID 21138388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).