4-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]-2-methylfuran

C17H21ClO — CID 114822406

IUPAC4-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]-2-methylfuran
SMILESCc1cc(C(Cl)c2c(C)c(C)c(C)c(C)c2C)co1
InChIInChI=1S/C17H21ClO/c1-9-7-15(8-19-9)17(18)16-13(5)11(3)10(2)12(4)14(16)6/h7-8,17H,1-6H3
InChIKeyIQXIBQCQJCBCAU-UHFFFAOYSA-N
MW276.81 g/mol
LogP5.46
Rot. Bonds2

About 4-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]-2-methylfuran

4-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]-2-methylfuran (PubChem CID 114822406) has the molecular formula C17H21ClO and a molecular weight of 276.81 g/mol. Its IUPAC name is 4-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]-2-methylfuran.

Molecular Properties

Compound Name4-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]-2-methylfuran
PubChem CID114822406
Molecular FormulaC17H21ClO
Molecular Weight276.81 g/mol
Exact Mass276.13
IUPAC Name4-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]-2-methylfuran
SMILESCc1cc(C(Cl)c2c(C)c(C)c(C)c(C)c2C)co1
InChIInChI=1S/C17H21ClO/c1-9-7-15(8-19-9)17(18)16-13(5)11(3)10(2)12(4)14(16)6/h7-8,17H,1-6H3
InChIKeyIQXIBQCQJCBCAU-UHFFFAOYSA-N
XLogP5.46
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.81
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 4-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]-2-methylfuran?
The IUPAC name of 4-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]-2-methylfuran (CID 114822406) is 4-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]-2-methylfuran.
What is the SMILES notation for 4-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]-2-methylfuran?
The canonical SMILES for 4-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]-2-methylfuran is Cc1cc(C(Cl)c2c(C)c(C)c(C)c(C)c2C)co1.
What is the InChIKey of 4-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]-2-methylfuran?
The InChIKey is IQXIBQCQJCBCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClO/c1-9-7-15(8-19-9)17(18)16-13(5)11(3)10(2)12(4)14(16)6/h7-8,17H,1-6H3.
What are the key properties of 4-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]-2-methylfuran?
4-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]-2-methylfuran has a molecular weight of 276.81 g/mol, XLogP of 5.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]-2-methylfuran is sourced from PubChem (CID 114822406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).