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

C16H19ClO — CID 65152086

IUPAC3-[chloro-(3,4-dimethylphenyl)methyl]-2,4,5-trimethylfuran
SMILESCc1ccc(C(Cl)c2c(C)oc(C)c2C)cc1C
InChIInChI=1S/C16H19ClO/c1-9-6-7-14(8-10(9)2)16(17)15-11(3)12(4)18-13(15)5/h6-8,16H,1-5H3
InChIKeyTVAFXCSLQOHKEU-UHFFFAOYSA-N
MW262.78 g/mol
LogP5.15
Rot. Bonds2

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

3-[chloro-(3,4-dimethylphenyl)methyl]-2,4,5-trimethylfuran (PubChem CID 65152086) has the molecular formula C16H19ClO and a molecular weight of 262.78 g/mol. Its IUPAC name is 3-[chloro-(3,4-dimethylphenyl)methyl]-2,4,5-trimethylfuran.

Molecular Properties

Compound Name3-[chloro-(3,4-dimethylphenyl)methyl]-2,4,5-trimethylfuran
PubChem CID65152086
Molecular FormulaC16H19ClO
Molecular Weight262.78 g/mol
Exact Mass262.11
IUPAC Name3-[chloro-(3,4-dimethylphenyl)methyl]-2,4,5-trimethylfuran
SMILESCc1ccc(C(Cl)c2c(C)oc(C)c2C)cc1C
InChIInChI=1S/C16H19ClO/c1-9-6-7-14(8-10(9)2)16(17)15-11(3)12(4)18-13(15)5/h6-8,16H,1-5H3
InChIKeyTVAFXCSLQOHKEU-UHFFFAOYSA-N
XLogP5.15
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.78
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[chloro-(3,4-dimethylphenyl)methyl]-2,4,5-trimethylfuran with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[chloro-(3,4-dimethylphenyl)methyl]-2,3,4,5,6-pentamethylbenzene
CID 63429571
N-[(3,4-dimethylphenyl)-(2,4,5-trimethylfuran-3-yl)methyl]propan-1-amine
CID 65153418
3-[chloro-(3,4-dimethylphenyl)methyl]-2-methylfuran
CID 61082154
4-[chloro-(4-iodophenyl)methyl]-1,2-dimethylbenzene
CID 63427367
1-[chloro-(3,4-dimethylphenyl)methyl]-3,5-dimethylbenzene
CID 63430827
3-[(4-butylphenyl)-chloromethyl]-2,4,5-trimethylfuran
CID 65152676
3-[chloro-(2-methylnaphthalen-1-yl)methyl]-2,4,5-trimethylfuran
CID 81429043
3-[(5-bromothiophen-2-yl)-chloromethyl]-2,4,5-trimethylfuran
CID 65152479
4-[chloro-(4-methoxyphenyl)methyl]-1,2-dimethylbenzene
CID 63427206
3-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-2,4,5-trimethylfuran
CID 79991587
4-(1-chloro-2-methylpropyl)-1,2-dimethylbenzene
CID 63427495
2-[chloro-(4-fluoro-3-methylphenyl)methyl]-1,3,5-trifluorobenzene
CID 55200409

Frequently Asked Questions

What is the IUPAC name of 3-[chloro-(3,4-dimethylphenyl)methyl]-2,4,5-trimethylfuran?
The IUPAC name of 3-[chloro-(3,4-dimethylphenyl)methyl]-2,4,5-trimethylfuran (CID 65152086) is 3-[chloro-(3,4-dimethylphenyl)methyl]-2,4,5-trimethylfuran.
What is the SMILES notation for 3-[chloro-(3,4-dimethylphenyl)methyl]-2,4,5-trimethylfuran?
The canonical SMILES for 3-[chloro-(3,4-dimethylphenyl)methyl]-2,4,5-trimethylfuran is Cc1ccc(C(Cl)c2c(C)oc(C)c2C)cc1C.
What is the InChIKey of 3-[chloro-(3,4-dimethylphenyl)methyl]-2,4,5-trimethylfuran?
The InChIKey is TVAFXCSLQOHKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClO/c1-9-6-7-14(8-10(9)2)16(17)15-11(3)12(4)18-13(15)5/h6-8,16H,1-5H3.
What are the key properties of 3-[chloro-(3,4-dimethylphenyl)methyl]-2,4,5-trimethylfuran?
3-[chloro-(3,4-dimethylphenyl)methyl]-2,4,5-trimethylfuran has a molecular weight of 262.78 g/mol, XLogP of 5.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro-(3,4-dimethylphenyl)methyl]-2,4,5-trimethylfuran is sourced from PubChem (CID 65152086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).