[2,3,6-triacetyloxy-4-chloro-5-[ethyl(phenyl)phosphanyl]phenyl] acetate

C22H22ClO8P — CID 160570903

IUPAC[2,3,6-triacetyloxy-4-chloro-5-[ethyl(phenyl)phosphanyl]phenyl] acetate
SMILESCCP(c1ccccc1)c1c(Cl)c(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c1OC(C)=O
InChIInChI=1S/C22H22ClO8P/c1-6-32(16-10-8-7-9-11-16)22-17(23)18(28-12(2)24)19(29-13(3)25)20(30-14(4)26)21(22)31-15(5)27/h7-11H,6H2,1-5H3
InChIKeyRJOZCUXZYCZSMA-UHFFFAOYSA-N
MW480.84 g/mol
LogP3.49
Rot. Bonds7

About [2,3,6-triacetyloxy-4-chloro-5-[ethyl(phenyl)phosphanyl]phenyl] acetate

[2,3,6-triacetyloxy-4-chloro-5-[ethyl(phenyl)phosphanyl]phenyl] acetate (PubChem CID 160570903) has the molecular formula C22H22ClO8P and a molecular weight of 480.84 g/mol. Its IUPAC name is [2,3,6-triacetyloxy-4-chloro-5-[ethyl(phenyl)phosphanyl]phenyl] acetate.

Molecular Properties

Compound Name[2,3,6-triacetyloxy-4-chloro-5-[ethyl(phenyl)phosphanyl]phenyl] acetate
PubChem CID160570903
Molecular FormulaC22H22ClO8P
Molecular Weight480.84 g/mol
Exact Mass480.07
IUPAC Name[2,3,6-triacetyloxy-4-chloro-5-[ethyl(phenyl)phosphanyl]phenyl] acetate
SMILESCCP(c1ccccc1)c1c(Cl)c(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c1OC(C)=O
InChIInChI=1S/C22H22ClO8P/c1-6-32(16-10-8-7-9-11-16)22-17(23)18(28-12(2)24)19(29-13(3)25)20(30-14(4)26)21(22)31-15(5)27/h7-11H,6H2,1-5H3
InChIKeyRJOZCUXZYCZSMA-UHFFFAOYSA-N
XLogP3.49
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.84
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(5-chloro-3-phenyl-1,2-thiazol-4-yl) acetate
CID 121219116
(2-acetyloxy-3,4,5,6-tetrachlorophenyl) acetate
CID 619084
ethyl(diphenyl)phosphane;trichlororuthenium
CID 159343437
(2,6-diethylphenyl) acetate
CID 23273842
(3-acetyloxy-2-chloro-4-phenylphenyl) acetate
CID 139930381
(2,3-dichloro-6-methylphenyl) acetate
CID 59058146
3-diphenylphosphanylpropyl acetate
CID 57133096
propan-2-one;triphenylphosphane;hydrate
CID 118484852
ethyl (3S)-3,4-bis(diphenylphosphanyl)butanoate
CID 102040167
(4-acetyloxy-2-butan-2-yl-3-methoxynaphthalen-1-yl) acetate
CID 19872930
(4-acetyloxy-2,3-dimethylnaphthalen-1-yl) acetate
CID 4077745
ethanol;ethyl acetate;triphenylphosphane
CID 87079685

Frequently Asked Questions

What is the IUPAC name of [2,3,6-triacetyloxy-4-chloro-5-[ethyl(phenyl)phosphanyl]phenyl] acetate?
The IUPAC name of [2,3,6-triacetyloxy-4-chloro-5-[ethyl(phenyl)phosphanyl]phenyl] acetate (CID 160570903) is [2,3,6-triacetyloxy-4-chloro-5-[ethyl(phenyl)phosphanyl]phenyl] acetate.
What is the SMILES notation for [2,3,6-triacetyloxy-4-chloro-5-[ethyl(phenyl)phosphanyl]phenyl] acetate?
The canonical SMILES for [2,3,6-triacetyloxy-4-chloro-5-[ethyl(phenyl)phosphanyl]phenyl] acetate is CCP(c1ccccc1)c1c(Cl)c(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c1OC(C)=O.
What is the InChIKey of [2,3,6-triacetyloxy-4-chloro-5-[ethyl(phenyl)phosphanyl]phenyl] acetate?
The InChIKey is RJOZCUXZYCZSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClO8P/c1-6-32(16-10-8-7-9-11-16)22-17(23)18(28-12(2)24)19(29-13(3)25)20(30-14(4)26)21(22)31-15(5)27/h7-11H,6H2,1-5H3.
What are the key properties of [2,3,6-triacetyloxy-4-chloro-5-[ethyl(phenyl)phosphanyl]phenyl] acetate?
[2,3,6-triacetyloxy-4-chloro-5-[ethyl(phenyl)phosphanyl]phenyl] acetate has a molecular weight of 480.84 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,6-triacetyloxy-4-chloro-5-[ethyl(phenyl)phosphanyl]phenyl] acetate is sourced from PubChem (CID 160570903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).