ethane;methoxybenzene;phenyl acetate;tungsten(2+)

C23H38O3W — CID 158968313

IUPACethane;methoxybenzene;phenyl acetate;tungsten(2+)
SMILESCC.CC.CC.CC.CC(=O)Oc1cc[c-]cc1.COc1cc[c-]cc1.[W+2]
InChIInChI=1S/C8H7O2.C7H7O.4C2H6.W/c1-7(9)10-8-5-3-2-4-6-8;1-8-7-5-3-2-4-6-7;4*1-2;/h3-6H,1H3;3-6H,1H3;4*1-2H3;/q2*-1;;;;;+2
InChIKeyOTHPAXHFZZSOCT-UHFFFAOYSA-N
MW546.39 g/mol
LogP7.01
Rot. Bonds2

About ethane;methoxybenzene;phenyl acetate;tungsten(2+)

ethane;methoxybenzene;phenyl acetate;tungsten(2+) (PubChem CID 158968313) has the molecular formula C23H38O3W and a molecular weight of 546.39 g/mol. Its IUPAC name is ethane;methoxybenzene;phenyl acetate;tungsten(2+).

Molecular Properties

Compound Nameethane;methoxybenzene;phenyl acetate;tungsten(2+)
PubChem CID158968313
Molecular FormulaC23H38O3W
Molecular Weight546.39 g/mol
Exact Mass546.23
IUPAC Nameethane;methoxybenzene;phenyl acetate;tungsten(2+)
SMILESCC.CC.CC.CC.CC(=O)Oc1cc[c-]cc1.COc1cc[c-]cc1.[W+2]
InChIInChI=1S/C8H7O2.C7H7O.4C2H6.W/c1-7(9)10-8-5-3-2-4-6-8;1-8-7-5-3-2-4-6-7;4*1-2;/h3-6H,1H3;3-6H,1H3;4*1-2H3;/q2*-1;;;;;+2
InChIKeyOTHPAXHFZZSOCT-UHFFFAOYSA-N
XLogP7.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.39
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

ethane;methoxybenzene;phenyl acetate;tungsten(2+)
CID 142107588
[4-[2-(4-methoxyphenyl)ethyl]phenyl] acetate
CID 22081615
ethane;methane;[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 159845877
[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 22947159
(4-methoxyphenyl) hydrogen carbonate
CID 19016633
[4-(4-acetyloxyphenyl)phenyl] 4-methoxybenzoate
CID 166041764
[4-[[4-[4-[(4-methoxyphenyl)methyl]phenoxy]carbonyloxyphenyl]methyl]phenyl] acetate
CID 158229898
(4-chlorophenyl) acetate
CID 13410
lithium;chlorozinc(1+);methoxybenzene;chloride
CID 135077159
(4-acetyloxyphenyl) acetate;ethanamine
CID 160806185
ethane;methoxybenzene;[4-[4-(phenoxy)benzoyl]phenyl]-triphenylphosphanium;tungsten(2+)
CID 162113775
[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 18728940

Frequently Asked Questions

What is the IUPAC name of ethane;methoxybenzene;phenyl acetate;tungsten(2+)?
The IUPAC name of ethane;methoxybenzene;phenyl acetate;tungsten(2+) (CID 158968313) is ethane;methoxybenzene;phenyl acetate;tungsten(2+).
What is the SMILES notation for ethane;methoxybenzene;phenyl acetate;tungsten(2+)?
The canonical SMILES for ethane;methoxybenzene;phenyl acetate;tungsten(2+) is CC.CC.CC.CC.CC(=O)Oc1cc[c-]cc1.COc1cc[c-]cc1.[W+2].
What is the InChIKey of ethane;methoxybenzene;phenyl acetate;tungsten(2+)?
The InChIKey is OTHPAXHFZZSOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7O2.C7H7O.4C2H6.W/c1-7(9)10-8-5-3-2-4-6-8;1-8-7-5-3-2-4-6-7;4*1-2;/h3-6H,1H3;3-6H,1H3;4*1-2H3;/q2*-1;;;;;+2.
What are the key properties of ethane;methoxybenzene;phenyl acetate;tungsten(2+)?
ethane;methoxybenzene;phenyl acetate;tungsten(2+) has a molecular weight of 546.39 g/mol, XLogP of 7.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methoxybenzene;phenyl acetate;tungsten(2+) is sourced from PubChem (CID 158968313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).