3-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]-2,4,5-trimethylfuran

C16H18Cl2O3 — CID 65152140

IUPAC3-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]-2,4,5-trimethylfuran
SMILESCOc1cc(Cl)c(C(Cl)c2c(C)oc(C)c2C)cc1OC
InChIInChI=1S/C16H18Cl2O3/c1-8-9(2)21-10(3)15(8)16(18)11-6-13(19-4)14(20-5)7-12(11)17/h6-7,16H,1-5H3
InChIKeyNKAURFZSEGUAOK-UHFFFAOYSA-N
MW329.22 g/mol
LogP5.20
Rot. Bonds4

About 3-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]-2,4,5-trimethylfuran

3-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]-2,4,5-trimethylfuran (PubChem CID 65152140) has the molecular formula C16H18Cl2O3 and a molecular weight of 329.22 g/mol. Its IUPAC name is 3-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]-2,4,5-trimethylfuran.

Molecular Properties

Compound Name3-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]-2,4,5-trimethylfuran
PubChem CID65152140
Molecular FormulaC16H18Cl2O3
Molecular Weight329.22 g/mol
Exact Mass328.06
IUPAC Name3-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]-2,4,5-trimethylfuran
SMILESCOc1cc(Cl)c(C(Cl)c2c(C)oc(C)c2C)cc1OC
InChIInChI=1S/C16H18Cl2O3/c1-8-9(2)21-10(3)15(8)16(18)11-6-13(19-4)14(20-5)7-12(11)17/h6-7,16H,1-5H3
InChIKeyNKAURFZSEGUAOK-UHFFFAOYSA-N
XLogP5.20
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.22
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]-2,4,5-trimethylfuran?
The IUPAC name of 3-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]-2,4,5-trimethylfuran (CID 65152140) is 3-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]-2,4,5-trimethylfuran.
What is the SMILES notation for 3-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]-2,4,5-trimethylfuran?
The canonical SMILES for 3-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]-2,4,5-trimethylfuran is COc1cc(Cl)c(C(Cl)c2c(C)oc(C)c2C)cc1OC.
What is the InChIKey of 3-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]-2,4,5-trimethylfuran?
The InChIKey is NKAURFZSEGUAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2O3/c1-8-9(2)21-10(3)15(8)16(18)11-6-13(19-4)14(20-5)7-12(11)17/h6-7,16H,1-5H3.
What are the key properties of 3-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]-2,4,5-trimethylfuran?
3-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]-2,4,5-trimethylfuran has a molecular weight of 329.22 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]-2,4,5-trimethylfuran is sourced from PubChem (CID 65152140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).