2-[chloro-(3,4-diethylphenyl)methyl]-5-methylfuran

C16H19ClO — CID 113319198

IUPAC2-[chloro-(3,4-diethylphenyl)methyl]-5-methylfuran
SMILESCCc1ccc(C(Cl)c2ccc(C)o2)cc1CC
InChIInChI=1S/C16H19ClO/c1-4-12-7-8-14(10-13(12)5-2)16(17)15-9-6-11(3)18-15/h6-10,16H,4-5H2,1-3H3
InChIKeyBLEFAFVRBULUET-UHFFFAOYSA-N
MW262.78 g/mol
LogP5.04
Rot. Bonds4

About 2-[chloro-(3,4-diethylphenyl)methyl]-5-methylfuran

2-[chloro-(3,4-diethylphenyl)methyl]-5-methylfuran (PubChem CID 113319198) has the molecular formula C16H19ClO and a molecular weight of 262.78 g/mol. Its IUPAC name is 2-[chloro-(3,4-diethylphenyl)methyl]-5-methylfuran.

Molecular Properties

Compound Name2-[chloro-(3,4-diethylphenyl)methyl]-5-methylfuran
PubChem CID113319198
Molecular FormulaC16H19ClO
Molecular Weight262.78 g/mol
Exact Mass262.11
IUPAC Name2-[chloro-(3,4-diethylphenyl)methyl]-5-methylfuran
SMILESCCc1ccc(C(Cl)c2ccc(C)o2)cc1CC
InChIInChI=1S/C16H19ClO/c1-4-12-7-8-14(10-13(12)5-2)16(17)15-9-6-11(3)18-15/h6-10,16H,4-5H2,1-3H3
InChIKeyBLEFAFVRBULUET-UHFFFAOYSA-N
XLogP5.04
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 ≤ 55.04
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-[chloro-(3,4-diethylphenyl)methyl]-3,5-difluorobenzene
CID 115482894
1-[chloro-(3,4-diethylphenyl)methyl]-2-fluoro-4-methylbenzene
CID 115482844
2-[chloro-(4-phenylphenyl)methyl]-5-methylfuran
CID 63429545
1-chloro-3-[chloro-(3,4-diethylphenyl)methyl]-2-methylbenzene
CID 107099347
5-[chloro-(5-methylfuran-2-yl)methyl]-1,3-dihydroindol-2-one
CID 61083783
5-[chloro-(3,4-diethylphenyl)methyl]-2,3-dihydro-1H-indene
CID 115482816
6-[chloro-(5-methylfuran-2-yl)methyl]-3,4-dihydro-1H-quinolin-2-one
CID 61085173
5-[chloro-(3,4-diethylphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 115482879
2-[chloro-(4-fluoro-3-methylphenyl)methyl]-5-ethylfuran
CID 79747562
2-bromo-5-[bromo-(3,4-diethylphenyl)methyl]furan
CID 115483045
4-(1-chloro-4-methylpentyl)-1,2-diethylbenzene
CID 115482880
1-chloro-3-[chloro-(3,4-diethylphenyl)methyl]-2-fluorobenzene
CID 115482870

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(3,4-diethylphenyl)methyl]-5-methylfuran?
The IUPAC name of 2-[chloro-(3,4-diethylphenyl)methyl]-5-methylfuran (CID 113319198) is 2-[chloro-(3,4-diethylphenyl)methyl]-5-methylfuran.
What is the SMILES notation for 2-[chloro-(3,4-diethylphenyl)methyl]-5-methylfuran?
The canonical SMILES for 2-[chloro-(3,4-diethylphenyl)methyl]-5-methylfuran is CCc1ccc(C(Cl)c2ccc(C)o2)cc1CC.
What is the InChIKey of 2-[chloro-(3,4-diethylphenyl)methyl]-5-methylfuran?
The InChIKey is BLEFAFVRBULUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClO/c1-4-12-7-8-14(10-13(12)5-2)16(17)15-9-6-11(3)18-15/h6-10,16H,4-5H2,1-3H3.
What are the key properties of 2-[chloro-(3,4-diethylphenyl)methyl]-5-methylfuran?
2-[chloro-(3,4-diethylphenyl)methyl]-5-methylfuran has a molecular weight of 262.78 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(3,4-diethylphenyl)methyl]-5-methylfuran is sourced from PubChem (CID 113319198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).