[2,6-dichloro-6-fluoro-3-(5-methoxyiminopentyl)cyclohexa-2,4-dien-1-yl] 2,4-dichlorobenzoate

C19H18Cl4FNO3 — CID 141390600

IUPAC[2,6-dichloro-6-fluoro-3-(5-methoxyiminopentyl)cyclohexa-2,4-dien-1-yl] 2,4-dichlorobenzoate
SMILESCON=CCCCCC1=C(Cl)C(OC(=O)c2ccc(Cl)cc2Cl)C(F)(Cl)C=C1
InChIInChI=1S/C19H18Cl4FNO3/c1-27-25-10-4-2-3-5-12-8-9-19(23,24)17(16(12)22)28-18(26)14-7-6-13(20)11-15(14)21/h6-11,17H,2-5H2,1H3
InChIKeyQUAUAEFTMSJWNR-UHFFFAOYSA-N
MW469.17 g/mol
LogP6.68
Rot. Bonds8

About [2,6-dichloro-6-fluoro-3-(5-methoxyiminopentyl)cyclohexa-2,4-dien-1-yl] 2,4-dichlorobenzoate

[2,6-dichloro-6-fluoro-3-(5-methoxyiminopentyl)cyclohexa-2,4-dien-1-yl] 2,4-dichlorobenzoate (PubChem CID 141390600) has the molecular formula C19H18Cl4FNO3 and a molecular weight of 469.17 g/mol. Its IUPAC name is [2,6-dichloro-6-fluoro-3-(5-methoxyiminopentyl)cyclohexa-2,4-dien-1-yl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[2,6-dichloro-6-fluoro-3-(5-methoxyiminopentyl)cyclohexa-2,4-dien-1-yl] 2,4-dichlorobenzoate
PubChem CID141390600
Molecular FormulaC19H18Cl4FNO3
Molecular Weight469.17 g/mol
Exact Mass467.00
IUPAC Name[2,6-dichloro-6-fluoro-3-(5-methoxyiminopentyl)cyclohexa-2,4-dien-1-yl] 2,4-dichlorobenzoate
SMILESCON=CCCCCC1=C(Cl)C(OC(=O)c2ccc(Cl)cc2Cl)C(F)(Cl)C=C1
InChIInChI=1S/C19H18Cl4FNO3/c1-27-25-10-4-2-3-5-12-8-9-19(23,24)17(16(12)22)28-18(26)14-7-6-13(20)11-15(14)21/h6-11,17H,2-5H2,1H3
InChIKeyQUAUAEFTMSJWNR-UHFFFAOYSA-N
XLogP6.68
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.17
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,6-dichloro-6-fluoro-3-(5-methoxyiminopentyl)cyclohexa-2,4-dien-1-yl] 2,4-dichlorobenzoate?
The IUPAC name of [2,6-dichloro-6-fluoro-3-(5-methoxyiminopentyl)cyclohexa-2,4-dien-1-yl] 2,4-dichlorobenzoate (CID 141390600) is [2,6-dichloro-6-fluoro-3-(5-methoxyiminopentyl)cyclohexa-2,4-dien-1-yl] 2,4-dichlorobenzoate.
What is the SMILES notation for [2,6-dichloro-6-fluoro-3-(5-methoxyiminopentyl)cyclohexa-2,4-dien-1-yl] 2,4-dichlorobenzoate?
The canonical SMILES for [2,6-dichloro-6-fluoro-3-(5-methoxyiminopentyl)cyclohexa-2,4-dien-1-yl] 2,4-dichlorobenzoate is CON=CCCCCC1=C(Cl)C(OC(=O)c2ccc(Cl)cc2Cl)C(F)(Cl)C=C1.
What is the InChIKey of [2,6-dichloro-6-fluoro-3-(5-methoxyiminopentyl)cyclohexa-2,4-dien-1-yl] 2,4-dichlorobenzoate?
The InChIKey is QUAUAEFTMSJWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl4FNO3/c1-27-25-10-4-2-3-5-12-8-9-19(23,24)17(16(12)22)28-18(26)14-7-6-13(20)11-15(14)21/h6-11,17H,2-5H2,1H3.
What are the key properties of [2,6-dichloro-6-fluoro-3-(5-methoxyiminopentyl)cyclohexa-2,4-dien-1-yl] 2,4-dichlorobenzoate?
[2,6-dichloro-6-fluoro-3-(5-methoxyiminopentyl)cyclohexa-2,4-dien-1-yl] 2,4-dichlorobenzoate has a molecular weight of 469.17 g/mol, XLogP of 6.68, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dichloro-6-fluoro-3-(5-methoxyiminopentyl)cyclohexa-2,4-dien-1-yl] 2,4-dichlorobenzoate is sourced from PubChem (CID 141390600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).