3-[chloro-(4-propylphenyl)methyl]-2,5-dimethylfuran

C16H19ClO — CID 63432646

IUPAC3-[chloro-(4-propylphenyl)methyl]-2,5-dimethylfuran
SMILESCCCc1ccc(C(Cl)c2cc(C)oc2C)cc1
InChIInChI=1S/C16H19ClO/c1-4-5-13-6-8-14(9-7-13)16(17)15-10-11(2)18-12(15)3/h6-10,16H,4-5H2,1-3H3
InChIKeyPWTIRDCHMGFQRD-UHFFFAOYSA-N
MW262.78 g/mol
LogP5.18
Rot. Bonds4

About 3-[chloro-(4-propylphenyl)methyl]-2,5-dimethylfuran

3-[chloro-(4-propylphenyl)methyl]-2,5-dimethylfuran (PubChem CID 63432646) has the molecular formula C16H19ClO and a molecular weight of 262.78 g/mol. Its IUPAC name is 3-[chloro-(4-propylphenyl)methyl]-2,5-dimethylfuran.

Molecular Properties

Compound Name3-[chloro-(4-propylphenyl)methyl]-2,5-dimethylfuran
PubChem CID63432646
Molecular FormulaC16H19ClO
Molecular Weight262.78 g/mol
Exact Mass262.11
IUPAC Name3-[chloro-(4-propylphenyl)methyl]-2,5-dimethylfuran
SMILESCCCc1ccc(C(Cl)c2cc(C)oc2C)cc1
InChIInChI=1S/C16H19ClO/c1-4-5-13-6-8-14(9-7-13)16(17)15-10-11(2)18-12(15)3/h6-10,16H,4-5H2,1-3H3
InChIKeyPWTIRDCHMGFQRD-UHFFFAOYSA-N
XLogP5.18
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.78
LogP ≤ 55.18
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

(2,5-dimethylfuran-3-yl)-(4-propylphenyl)methanamine
CID 43384416
4-[chloro-(4-propylphenyl)methyl]-2-methylfuran
CID 114822429
(4-butylphenyl)-(2,5-dimethylfuran-3-yl)methanamine
CID 43464336
3-[chloro-(3,4-difluorophenyl)methyl]-2,5-dimethylfuran
CID 61084772
1-(4-butylphenyl)-1-(2,5-dimethylfuran-3-yl)-N-methylmethanamine
CID 43484298
1-[chloro-(4-propan-2-ylphenyl)methyl]-4-propylbenzene
CID 63432561
2-[chloro-(4-propylphenyl)methyl]-1,4-dimethoxybenzene
CID 63432243
1-bromo-4-chloro-2-[chloro-(4-propylphenyl)methyl]benzene
CID 114027818
1-(2,5-dimethylfuran-3-yl)-N-methyl-1-(3-propylphenyl)methanamine
CID 105050302
4-[chloro-(4-propylphenyl)methyl]-1-fluoro-2-methylbenzene
CID 55199662
3-[(4-butylphenyl)-chloromethyl]-2,4,5-trimethylfuran
CID 65152676
1-[chloro-(2-methylcyclopropyl)methyl]-4-propylbenzene
CID 63432112

Frequently Asked Questions

What is the IUPAC name of 3-[chloro-(4-propylphenyl)methyl]-2,5-dimethylfuran?
The IUPAC name of 3-[chloro-(4-propylphenyl)methyl]-2,5-dimethylfuran (CID 63432646) is 3-[chloro-(4-propylphenyl)methyl]-2,5-dimethylfuran.
What is the SMILES notation for 3-[chloro-(4-propylphenyl)methyl]-2,5-dimethylfuran?
The canonical SMILES for 3-[chloro-(4-propylphenyl)methyl]-2,5-dimethylfuran is CCCc1ccc(C(Cl)c2cc(C)oc2C)cc1.
What is the InChIKey of 3-[chloro-(4-propylphenyl)methyl]-2,5-dimethylfuran?
The InChIKey is PWTIRDCHMGFQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClO/c1-4-5-13-6-8-14(9-7-13)16(17)15-10-11(2)18-12(15)3/h6-10,16H,4-5H2,1-3H3.
What are the key properties of 3-[chloro-(4-propylphenyl)methyl]-2,5-dimethylfuran?
3-[chloro-(4-propylphenyl)methyl]-2,5-dimethylfuran has a molecular weight of 262.78 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro-(4-propylphenyl)methyl]-2,5-dimethylfuran is sourced from PubChem (CID 63432646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).