3-[(4-butylphenyl)-chloromethyl]-2,4,5-trimethylfuran

C18H23ClO — CID 65152676

IUPAC3-[(4-butylphenyl)-chloromethyl]-2,4,5-trimethylfuran
SMILESCCCCc1ccc(C(Cl)c2c(C)oc(C)c2C)cc1
InChIInChI=1S/C18H23ClO/c1-5-6-7-15-8-10-16(11-9-15)18(19)17-12(2)13(3)20-14(17)4/h8-11,18H,5-7H2,1-4H3
InChIKeyPNWLPRRDMDGUPB-UHFFFAOYSA-N
MW290.83 g/mol
LogP5.88
Rot. Bonds5

About 3-[(4-butylphenyl)-chloromethyl]-2,4,5-trimethylfuran

3-[(4-butylphenyl)-chloromethyl]-2,4,5-trimethylfuran (PubChem CID 65152676) has the molecular formula C18H23ClO and a molecular weight of 290.83 g/mol. Its IUPAC name is 3-[(4-butylphenyl)-chloromethyl]-2,4,5-trimethylfuran.

Molecular Properties

Compound Name3-[(4-butylphenyl)-chloromethyl]-2,4,5-trimethylfuran
PubChem CID65152676
Molecular FormulaC18H23ClO
Molecular Weight290.83 g/mol
Exact Mass290.14
IUPAC Name3-[(4-butylphenyl)-chloromethyl]-2,4,5-trimethylfuran
SMILESCCCCc1ccc(C(Cl)c2c(C)oc(C)c2C)cc1
InChIInChI=1S/C18H23ClO/c1-5-6-7-15-8-10-16(11-9-15)18(19)17-12(2)13(3)20-14(17)4/h8-11,18H,5-7H2,1-4H3
InChIKeyPNWLPRRDMDGUPB-UHFFFAOYSA-N
XLogP5.88
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.83
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-butylphenyl)-N-methyl-1-(2,4,5-trimethylfuran-3-yl)methanamine
CID 65151645
1-[(4-butylphenyl)-chloromethyl]-3,5-dimethylbenzene
CID 63431301
1-butyl-4-[chloro-(3-methylphenyl)methyl]benzene
CID 63431815
3-[chloro-(3,4-dimethylphenyl)methyl]-2,4,5-trimethylfuran
CID 65152086
1-butyl-4-[chloro-(2-methylcyclopropyl)methyl]benzene
CID 63431901
1-[(4-butylphenyl)-chloromethyl]-2,3,4-trifluorobenzene
CID 79756900
3-[chloro-(4-propylphenyl)methyl]-2,5-dimethylfuran
CID 63432646
1-butyl-4-(1-chloro-3-methylbutyl)benzene
CID 63431905
2-[(4-butylphenyl)-chloromethyl]-4-chloro-1-fluorobenzene
CID 63431641
2-bromo-5-[(4-butylphenyl)-chloromethyl]thiophene
CID 63431686
bis(4-butylphenyl)methylphosphane
CID 90110025
1-butyl-4-propan-2-ylbenzene;1,4-di(propan-2-yl)benzene;methane
CID 176687578

Frequently Asked Questions

What is the IUPAC name of 3-[(4-butylphenyl)-chloromethyl]-2,4,5-trimethylfuran?
The IUPAC name of 3-[(4-butylphenyl)-chloromethyl]-2,4,5-trimethylfuran (CID 65152676) is 3-[(4-butylphenyl)-chloromethyl]-2,4,5-trimethylfuran.
What is the SMILES notation for 3-[(4-butylphenyl)-chloromethyl]-2,4,5-trimethylfuran?
The canonical SMILES for 3-[(4-butylphenyl)-chloromethyl]-2,4,5-trimethylfuran is CCCCc1ccc(C(Cl)c2c(C)oc(C)c2C)cc1.
What is the InChIKey of 3-[(4-butylphenyl)-chloromethyl]-2,4,5-trimethylfuran?
The InChIKey is PNWLPRRDMDGUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClO/c1-5-6-7-15-8-10-16(11-9-15)18(19)17-12(2)13(3)20-14(17)4/h8-11,18H,5-7H2,1-4H3.
What are the key properties of 3-[(4-butylphenyl)-chloromethyl]-2,4,5-trimethylfuran?
3-[(4-butylphenyl)-chloromethyl]-2,4,5-trimethylfuran has a molecular weight of 290.83 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-butylphenyl)-chloromethyl]-2,4,5-trimethylfuran is sourced from PubChem (CID 65152676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).