[2-acetyloxy-4-[2,2-dichloro-1-(3,4-diacetyloxyphenyl)ethenyl]phenyl] acetate

C22H18Cl2O8 — CID 20539881

IUPAC[2-acetyloxy-4-[2,2-dichloro-1-(3,4-diacetyloxyphenyl)ethenyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=C(Cl)Cl)c2ccc(OC(C)=O)c(OC(C)=O)c2)cc1OC(C)=O
InChIInChI=1S/C22H18Cl2O8/c1-11(25)29-17-7-5-15(9-19(17)31-13(3)27)21(22(23)24)16-6-8-18(30-12(2)26)20(10-16)32-14(4)28/h5-10H,1-4H3
InChIKeyCGZJQBFPVWBTPM-UHFFFAOYSA-N
MW481.28 g/mol
LogP4.58
Rot. Bonds6

About [2-acetyloxy-4-[2,2-dichloro-1-(3,4-diacetyloxyphenyl)ethenyl]phenyl] acetate

[2-acetyloxy-4-[2,2-dichloro-1-(3,4-diacetyloxyphenyl)ethenyl]phenyl] acetate (PubChem CID 20539881) has the molecular formula C22H18Cl2O8 and a molecular weight of 481.28 g/mol. Its IUPAC name is [2-acetyloxy-4-[2,2-dichloro-1-(3,4-diacetyloxyphenyl)ethenyl]phenyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-4-[2,2-dichloro-1-(3,4-diacetyloxyphenyl)ethenyl]phenyl] acetate
PubChem CID20539881
Molecular FormulaC22H18Cl2O8
Molecular Weight481.28 g/mol
Exact Mass480.04
IUPAC Name[2-acetyloxy-4-[2,2-dichloro-1-(3,4-diacetyloxyphenyl)ethenyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=C(Cl)Cl)c2ccc(OC(C)=O)c(OC(C)=O)c2)cc1OC(C)=O
InChIInChI=1S/C22H18Cl2O8/c1-11(25)29-17-7-5-15(9-19(17)31-13(3)27)21(22(23)24)16-6-8-18(30-12(2)26)20(10-16)32-14(4)28/h5-10H,1-4H3
InChIKeyCGZJQBFPVWBTPM-UHFFFAOYSA-N
XLogP4.58
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.28
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(5-carbonochloridoyl-2-methoxyphenyl) acetate
CID 18536926
(4-carbonochloridoyl-2-methylphenyl) acetate
CID 88906755
[4-(2-hydroxypropanoyl)-2-methoxyphenyl] acetate
CID 54123308
(2-acetyloxy-4-ethenylphenyl) acetate
CID 11401740
[2-acetyloxy-4-[(tert-butylamino)carbamoyl]phenyl] acetate
CID 134102316
[4-[2-[acetyl(methyl)amino]propanoyl]-2-methoxyphenyl] acetate
CID 91753552
[2-acetyloxy-4-[2-(3,4-diacetyloxyphenyl)propan-2-yl]phenyl] acetate
CID 164830284
[4-[(E)-3-chloro-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 10858041
6-[(3,4-diacetyloxyphenyl)carbamoyl]pyridine-3-carboxylic acid
CID 19877112
(4-chloro-2-methoxyphenyl) acetate
CID 45073631
[2-acetyloxy-4-(octylcarbamoyl)phenyl] acetate
CID 14096949
[2-acetyloxy-4-[(2-methylpropan-2-yl)oxy]phenyl] acetate
CID 140675740

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-4-[2,2-dichloro-1-(3,4-diacetyloxyphenyl)ethenyl]phenyl] acetate?
The IUPAC name of [2-acetyloxy-4-[2,2-dichloro-1-(3,4-diacetyloxyphenyl)ethenyl]phenyl] acetate (CID 20539881) is [2-acetyloxy-4-[2,2-dichloro-1-(3,4-diacetyloxyphenyl)ethenyl]phenyl] acetate.
What is the SMILES notation for [2-acetyloxy-4-[2,2-dichloro-1-(3,4-diacetyloxyphenyl)ethenyl]phenyl] acetate?
The canonical SMILES for [2-acetyloxy-4-[2,2-dichloro-1-(3,4-diacetyloxyphenyl)ethenyl]phenyl] acetate is CC(=O)Oc1ccc(C(=C(Cl)Cl)c2ccc(OC(C)=O)c(OC(C)=O)c2)cc1OC(C)=O.
What is the InChIKey of [2-acetyloxy-4-[2,2-dichloro-1-(3,4-diacetyloxyphenyl)ethenyl]phenyl] acetate?
The InChIKey is CGZJQBFPVWBTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2O8/c1-11(25)29-17-7-5-15(9-19(17)31-13(3)27)21(22(23)24)16-6-8-18(30-12(2)26)20(10-16)32-14(4)28/h5-10H,1-4H3.
What are the key properties of [2-acetyloxy-4-[2,2-dichloro-1-(3,4-diacetyloxyphenyl)ethenyl]phenyl] acetate?
[2-acetyloxy-4-[2,2-dichloro-1-(3,4-diacetyloxyphenyl)ethenyl]phenyl] acetate has a molecular weight of 481.28 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-4-[2,2-dichloro-1-(3,4-diacetyloxyphenyl)ethenyl]phenyl] acetate is sourced from PubChem (CID 20539881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).