3-[chloro-(2-methylnaphthalen-1-yl)methyl]-2,4,5-trimethylfuran

C19H19ClO — CID 81429043

IUPAC3-[chloro-(2-methylnaphthalen-1-yl)methyl]-2,4,5-trimethylfuran
SMILESCc1ccc2ccccc2c1C(Cl)c1c(C)oc(C)c1C
InChIInChI=1S/C19H19ClO/c1-11-9-10-15-7-5-6-8-16(15)17(11)19(20)18-12(2)13(3)21-14(18)4/h5-10,19H,1-4H3
InChIKeyUIBSZXYORDLHBS-UHFFFAOYSA-N
MW298.81 g/mol
LogP5.99
Rot. Bonds2

About 3-[chloro-(2-methylnaphthalen-1-yl)methyl]-2,4,5-trimethylfuran

3-[chloro-(2-methylnaphthalen-1-yl)methyl]-2,4,5-trimethylfuran (PubChem CID 81429043) has the molecular formula C19H19ClO and a molecular weight of 298.81 g/mol. Its IUPAC name is 3-[chloro-(2-methylnaphthalen-1-yl)methyl]-2,4,5-trimethylfuran.

Molecular Properties

Compound Name3-[chloro-(2-methylnaphthalen-1-yl)methyl]-2,4,5-trimethylfuran
PubChem CID81429043
Molecular FormulaC19H19ClO
Molecular Weight298.81 g/mol
Exact Mass298.11
IUPAC Name3-[chloro-(2-methylnaphthalen-1-yl)methyl]-2,4,5-trimethylfuran
SMILESCc1ccc2ccccc2c1C(Cl)c1c(C)oc(C)c1C
InChIInChI=1S/C19H19ClO/c1-11-9-10-15-7-5-6-8-16(15)17(11)19(20)18-12(2)13(3)21-14(18)4/h5-10,19H,1-4H3
InChIKeyUIBSZXYORDLHBS-UHFFFAOYSA-N
XLogP5.99
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.81
LogP ≤ 55.99
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 3-[chloro-(2-methylnaphthalen-1-yl)methyl]-2,4,5-trimethylfuran?
The IUPAC name of 3-[chloro-(2-methylnaphthalen-1-yl)methyl]-2,4,5-trimethylfuran (CID 81429043) is 3-[chloro-(2-methylnaphthalen-1-yl)methyl]-2,4,5-trimethylfuran.
What is the SMILES notation for 3-[chloro-(2-methylnaphthalen-1-yl)methyl]-2,4,5-trimethylfuran?
The canonical SMILES for 3-[chloro-(2-methylnaphthalen-1-yl)methyl]-2,4,5-trimethylfuran is Cc1ccc2ccccc2c1C(Cl)c1c(C)oc(C)c1C.
What is the InChIKey of 3-[chloro-(2-methylnaphthalen-1-yl)methyl]-2,4,5-trimethylfuran?
The InChIKey is UIBSZXYORDLHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClO/c1-11-9-10-15-7-5-6-8-16(15)17(11)19(20)18-12(2)13(3)21-14(18)4/h5-10,19H,1-4H3.
What are the key properties of 3-[chloro-(2-methylnaphthalen-1-yl)methyl]-2,4,5-trimethylfuran?
3-[chloro-(2-methylnaphthalen-1-yl)methyl]-2,4,5-trimethylfuran has a molecular weight of 298.81 g/mol, XLogP of 5.99, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro-(2-methylnaphthalen-1-yl)methyl]-2,4,5-trimethylfuran is sourced from PubChem (CID 81429043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).