[2,6-dimethoxy-3-[1-(3,4,5-trimethoxycyclohexa-2,4-dien-1-yl)ethenyl]cyclohexa-2,4-dien-1-yl] 2-chloroacetate

C21H27ClO7 — CID 129260023

IUPAC[2,6-dimethoxy-3-[1-(3,4,5-trimethoxycyclohexa-2,4-dien-1-yl)ethenyl]cyclohexa-2,4-dien-1-yl] 2-chloroacetate
SMILESC=C(C1=C(OC)C(OC(=O)CCl)C(OC)C=C1)C1C=C(OC)C(OC)=C(OC)C1
InChIInChI=1S/C21H27ClO7/c1-12(13-9-16(25-3)20(28-6)17(10-13)26-4)14-7-8-15(24-2)21(19(14)27-5)29-18(23)11-22/h7-9,13,15,21H,1,10-11H2,2-6H3
InChIKeyUQSNNXBXHINOQM-UHFFFAOYSA-N
MW426.89 g/mol
LogP3.23
Rot. Bonds9

About [2,6-dimethoxy-3-[1-(3,4,5-trimethoxycyclohexa-2,4-dien-1-yl)ethenyl]cyclohexa-2,4-dien-1-yl] 2-chloroacetate

[2,6-dimethoxy-3-[1-(3,4,5-trimethoxycyclohexa-2,4-dien-1-yl)ethenyl]cyclohexa-2,4-dien-1-yl] 2-chloroacetate (PubChem CID 129260023) has the molecular formula C21H27ClO7 and a molecular weight of 426.89 g/mol. Its IUPAC name is [2,6-dimethoxy-3-[1-(3,4,5-trimethoxycyclohexa-2,4-dien-1-yl)ethenyl]cyclohexa-2,4-dien-1-yl] 2-chloroacetate.

Molecular Properties

Compound Name[2,6-dimethoxy-3-[1-(3,4,5-trimethoxycyclohexa-2,4-dien-1-yl)ethenyl]cyclohexa-2,4-dien-1-yl] 2-chloroacetate
PubChem CID129260023
Molecular FormulaC21H27ClO7
Molecular Weight426.89 g/mol
Exact Mass426.14
IUPAC Name[2,6-dimethoxy-3-[1-(3,4,5-trimethoxycyclohexa-2,4-dien-1-yl)ethenyl]cyclohexa-2,4-dien-1-yl] 2-chloroacetate
SMILESC=C(C1=C(OC)C(OC(=O)CCl)C(OC)C=C1)C1C=C(OC)C(OC)=C(OC)C1
InChIInChI=1S/C21H27ClO7/c1-12(13-9-16(25-3)20(28-6)17(10-13)26-4)14-7-8-15(24-2)21(19(14)27-5)29-18(23)11-22/h7-9,13,15,21H,1,10-11H2,2-6H3
InChIKeyUQSNNXBXHINOQM-UHFFFAOYSA-N
XLogP3.23
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.89
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,6-dimethoxy-3-[1-(3,4,5-trimethoxycyclohexa-2,4-dien-1-yl)ethenyl]cyclohexa-2,4-dien-1-yl] 2-chloroacetate?
The IUPAC name of [2,6-dimethoxy-3-[1-(3,4,5-trimethoxycyclohexa-2,4-dien-1-yl)ethenyl]cyclohexa-2,4-dien-1-yl] 2-chloroacetate (CID 129260023) is [2,6-dimethoxy-3-[1-(3,4,5-trimethoxycyclohexa-2,4-dien-1-yl)ethenyl]cyclohexa-2,4-dien-1-yl] 2-chloroacetate.
What is the SMILES notation for [2,6-dimethoxy-3-[1-(3,4,5-trimethoxycyclohexa-2,4-dien-1-yl)ethenyl]cyclohexa-2,4-dien-1-yl] 2-chloroacetate?
The canonical SMILES for [2,6-dimethoxy-3-[1-(3,4,5-trimethoxycyclohexa-2,4-dien-1-yl)ethenyl]cyclohexa-2,4-dien-1-yl] 2-chloroacetate is C=C(C1=C(OC)C(OC(=O)CCl)C(OC)C=C1)C1C=C(OC)C(OC)=C(OC)C1.
What is the InChIKey of [2,6-dimethoxy-3-[1-(3,4,5-trimethoxycyclohexa-2,4-dien-1-yl)ethenyl]cyclohexa-2,4-dien-1-yl] 2-chloroacetate?
The InChIKey is UQSNNXBXHINOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClO7/c1-12(13-9-16(25-3)20(28-6)17(10-13)26-4)14-7-8-15(24-2)21(19(14)27-5)29-18(23)11-22/h7-9,13,15,21H,1,10-11H2,2-6H3.
What are the key properties of [2,6-dimethoxy-3-[1-(3,4,5-trimethoxycyclohexa-2,4-dien-1-yl)ethenyl]cyclohexa-2,4-dien-1-yl] 2-chloroacetate?
[2,6-dimethoxy-3-[1-(3,4,5-trimethoxycyclohexa-2,4-dien-1-yl)ethenyl]cyclohexa-2,4-dien-1-yl] 2-chloroacetate has a molecular weight of 426.89 g/mol, XLogP of 3.23, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethoxy-3-[1-(3,4,5-trimethoxycyclohexa-2,4-dien-1-yl)ethenyl]cyclohexa-2,4-dien-1-yl] 2-chloroacetate is sourced from PubChem (CID 129260023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).