1-tert-butyl-5-chloro-2-cyclopropyl-4-[(2-methylpropan-2-yl)oxy]benzene

C17H25ClO — CID 176750567

IUPAC1-tert-butyl-5-chloro-2-cyclopropyl-4-[(2-methylpropan-2-yl)oxy]benzene
SMILESCC(C)(C)Oc1cc(C2CC2)c(C(C)(C)C)cc1Cl
InChIInChI=1S/C17H25ClO/c1-16(2,3)13-10-14(18)15(19-17(4,5)6)9-12(13)11-7-8-11/h9-11H,7-8H2,1-6H3
InChIKeyBRNQOUYCTKCZJZ-UHFFFAOYSA-N
MW280.84 g/mol
LogP5.69
Rot. Bonds2

About 1-tert-butyl-5-chloro-2-cyclopropyl-4-[(2-methylpropan-2-yl)oxy]benzene

1-tert-butyl-5-chloro-2-cyclopropyl-4-[(2-methylpropan-2-yl)oxy]benzene (PubChem CID 176750567) has the molecular formula C17H25ClO and a molecular weight of 280.84 g/mol. Its IUPAC name is 1-tert-butyl-5-chloro-2-cyclopropyl-4-[(2-methylpropan-2-yl)oxy]benzene.

Molecular Properties

Compound Name1-tert-butyl-5-chloro-2-cyclopropyl-4-[(2-methylpropan-2-yl)oxy]benzene
PubChem CID176750567
Molecular FormulaC17H25ClO
Molecular Weight280.84 g/mol
Exact Mass280.16
IUPAC Name1-tert-butyl-5-chloro-2-cyclopropyl-4-[(2-methylpropan-2-yl)oxy]benzene
SMILESCC(C)(C)Oc1cc(C2CC2)c(C(C)(C)C)cc1Cl
InChIInChI=1S/C17H25ClO/c1-16(2,3)13-10-14(18)15(19-17(4,5)6)9-12(13)11-7-8-11/h9-11H,7-8H2,1-6H3
InChIKeyBRNQOUYCTKCZJZ-UHFFFAOYSA-N
XLogP5.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.84
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-chloro-2-cyclopropyl-4-[(2-methylpropan-2-yl)oxy]benzene?
The IUPAC name of 1-tert-butyl-5-chloro-2-cyclopropyl-4-[(2-methylpropan-2-yl)oxy]benzene (CID 176750567) is 1-tert-butyl-5-chloro-2-cyclopropyl-4-[(2-methylpropan-2-yl)oxy]benzene.
What is the SMILES notation for 1-tert-butyl-5-chloro-2-cyclopropyl-4-[(2-methylpropan-2-yl)oxy]benzene?
The canonical SMILES for 1-tert-butyl-5-chloro-2-cyclopropyl-4-[(2-methylpropan-2-yl)oxy]benzene is CC(C)(C)Oc1cc(C2CC2)c(C(C)(C)C)cc1Cl.
What is the InChIKey of 1-tert-butyl-5-chloro-2-cyclopropyl-4-[(2-methylpropan-2-yl)oxy]benzene?
The InChIKey is BRNQOUYCTKCZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClO/c1-16(2,3)13-10-14(18)15(19-17(4,5)6)9-12(13)11-7-8-11/h9-11H,7-8H2,1-6H3.
What are the key properties of 1-tert-butyl-5-chloro-2-cyclopropyl-4-[(2-methylpropan-2-yl)oxy]benzene?
1-tert-butyl-5-chloro-2-cyclopropyl-4-[(2-methylpropan-2-yl)oxy]benzene has a molecular weight of 280.84 g/mol, XLogP of 5.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-chloro-2-cyclopropyl-4-[(2-methylpropan-2-yl)oxy]benzene is sourced from PubChem (CID 176750567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).