[2,6-diacetyloxy-4-(2-phenylethenyl)phenyl] 2-chloroacetate

C20H17ClO6 — CID 87792548

IUPAC[2,6-diacetyloxy-4-(2-phenylethenyl)phenyl] 2-chloroacetate
SMILESCC(=O)Oc1cc(C=Cc2ccccc2)cc(OC(C)=O)c1OC(=O)CCl
InChIInChI=1S/C20H17ClO6/c1-13(22)25-17-10-16(9-8-15-6-4-3-5-7-15)11-18(26-14(2)23)20(17)27-19(24)12-21/h3-11H,12H2,1-2H3
InChIKeySFDDKVBENQECET-UHFFFAOYSA-N
MW388.80 g/mol
LogP3.85
Rot. Bonds6

About [2,6-diacetyloxy-4-(2-phenylethenyl)phenyl] 2-chloroacetate

[2,6-diacetyloxy-4-(2-phenylethenyl)phenyl] 2-chloroacetate (PubChem CID 87792548) has the molecular formula C20H17ClO6 and a molecular weight of 388.80 g/mol. Its IUPAC name is [2,6-diacetyloxy-4-(2-phenylethenyl)phenyl] 2-chloroacetate.

Molecular Properties

Compound Name[2,6-diacetyloxy-4-(2-phenylethenyl)phenyl] 2-chloroacetate
PubChem CID87792548
Molecular FormulaC20H17ClO6
Molecular Weight388.80 g/mol
Exact Mass388.07
IUPAC Name[2,6-diacetyloxy-4-(2-phenylethenyl)phenyl] 2-chloroacetate
SMILESCC(=O)Oc1cc(C=Cc2ccccc2)cc(OC(C)=O)c1OC(=O)CCl
InChIInChI=1S/C20H17ClO6/c1-13(22)25-17-10-16(9-8-15-6-4-3-5-7-15)11-18(26-14(2)23)20(17)27-19(24)12-21/h3-11H,12H2,1-2H3
InChIKeySFDDKVBENQECET-UHFFFAOYSA-N
XLogP3.85
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.80
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-acetyloxy-5-[2-(3,4,5-triacetyloxyphenyl)ethenyl]phenyl] acetate
CID 77188815
(Z)-3-(3,4,5-triacetyloxyphenyl)prop-2-enoic acid
CID 154640312
[2-[(E)-2-phenylethenyl]quinolin-8-yl] acetate
CID 6475026
acetic acid;stilbene
CID 172803728
ethyl acetate;stilbene
CID 159556390
(2,3-diacetyloxy-5-ethenylphenyl) acetate
CID 54549973
[2-[(E)-2-(4-acetyloxy-3-iodo-5-methoxyphenyl)ethenyl]quinolin-4-yl] acetate
CID 26366882
[3-[(E)-2-phenylethenyl]indolizin-1-yl] acetate
CID 23628660
[2,6-dimethoxy-4-[(E)-3-(2-methoxyphenoxy)prop-1-enyl]phenyl] acetate
CID 13436223
3-(3,4-diacetyloxy-5-methylphenyl)prop-2-enoic acid
CID 70198123
(2,6-dimethylphenyl) 2-chloroacetate
CID 54160838
[2,4-dichloro-6-(2-phenylethenyl)-3-propan-2-ylphenyl] acetate
CID 173024201

Frequently Asked Questions

What is the IUPAC name of [2,6-diacetyloxy-4-(2-phenylethenyl)phenyl] 2-chloroacetate?
The IUPAC name of [2,6-diacetyloxy-4-(2-phenylethenyl)phenyl] 2-chloroacetate (CID 87792548) is [2,6-diacetyloxy-4-(2-phenylethenyl)phenyl] 2-chloroacetate.
What is the SMILES notation for [2,6-diacetyloxy-4-(2-phenylethenyl)phenyl] 2-chloroacetate?
The canonical SMILES for [2,6-diacetyloxy-4-(2-phenylethenyl)phenyl] 2-chloroacetate is CC(=O)Oc1cc(C=Cc2ccccc2)cc(OC(C)=O)c1OC(=O)CCl.
What is the InChIKey of [2,6-diacetyloxy-4-(2-phenylethenyl)phenyl] 2-chloroacetate?
The InChIKey is SFDDKVBENQECET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClO6/c1-13(22)25-17-10-16(9-8-15-6-4-3-5-7-15)11-18(26-14(2)23)20(17)27-19(24)12-21/h3-11H,12H2,1-2H3.
What are the key properties of [2,6-diacetyloxy-4-(2-phenylethenyl)phenyl] 2-chloroacetate?
[2,6-diacetyloxy-4-(2-phenylethenyl)phenyl] 2-chloroacetate has a molecular weight of 388.80 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-diacetyloxy-4-(2-phenylethenyl)phenyl] 2-chloroacetate is sourced from PubChem (CID 87792548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).