3-[chloro-[2,4-di(propan-2-yl)phenyl]methyl]-2-methylfuran

C18H23ClO — CID 63431355

IUPAC3-[chloro-[2,4-di(propan-2-yl)phenyl]methyl]-2-methylfuran
SMILESCc1occc1C(Cl)c1ccc(C(C)C)cc1C(C)C
InChIInChI=1S/C18H23ClO/c1-11(2)14-6-7-16(17(10-14)12(3)4)18(19)15-8-9-20-13(15)5/h6-12,18H,1-5H3
InChIKeySMERXGCATDAGCE-UHFFFAOYSA-N
MW290.83 g/mol
LogP6.16
Rot. Bonds4

About 3-[chloro-[2,4-di(propan-2-yl)phenyl]methyl]-2-methylfuran

3-[chloro-[2,4-di(propan-2-yl)phenyl]methyl]-2-methylfuran (PubChem CID 63431355) has the molecular formula C18H23ClO and a molecular weight of 290.83 g/mol. Its IUPAC name is 3-[chloro-[2,4-di(propan-2-yl)phenyl]methyl]-2-methylfuran.

Molecular Properties

Compound Name3-[chloro-[2,4-di(propan-2-yl)phenyl]methyl]-2-methylfuran
PubChem CID63431355
Molecular FormulaC18H23ClO
Molecular Weight290.83 g/mol
Exact Mass290.14
IUPAC Name3-[chloro-[2,4-di(propan-2-yl)phenyl]methyl]-2-methylfuran
SMILESCc1occc1C(Cl)c1ccc(C(C)C)cc1C(C)C
InChIInChI=1S/C18H23ClO/c1-11(2)14-6-7-16(17(10-14)12(3)4)18(19)15-8-9-20-13(15)5/h6-12,18H,1-5H3
InChIKeySMERXGCATDAGCE-UHFFFAOYSA-N
XLogP6.16
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.83
LogP ≤ 56.16
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-[2,4-di(propan-2-yl)phenyl]methyl]-2-methylfuran?
The IUPAC name of 3-[chloro-[2,4-di(propan-2-yl)phenyl]methyl]-2-methylfuran (CID 63431355) is 3-[chloro-[2,4-di(propan-2-yl)phenyl]methyl]-2-methylfuran.
What is the SMILES notation for 3-[chloro-[2,4-di(propan-2-yl)phenyl]methyl]-2-methylfuran?
The canonical SMILES for 3-[chloro-[2,4-di(propan-2-yl)phenyl]methyl]-2-methylfuran is Cc1occc1C(Cl)c1ccc(C(C)C)cc1C(C)C.
What is the InChIKey of 3-[chloro-[2,4-di(propan-2-yl)phenyl]methyl]-2-methylfuran?
The InChIKey is SMERXGCATDAGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClO/c1-11(2)14-6-7-16(17(10-14)12(3)4)18(19)15-8-9-20-13(15)5/h6-12,18H,1-5H3.
What are the key properties of 3-[chloro-[2,4-di(propan-2-yl)phenyl]methyl]-2-methylfuran?
3-[chloro-[2,4-di(propan-2-yl)phenyl]methyl]-2-methylfuran has a molecular weight of 290.83 g/mol, XLogP of 6.16, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro-[2,4-di(propan-2-yl)phenyl]methyl]-2-methylfuran is sourced from PubChem (CID 63431355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).