4-tert-butyl-5-(1-chloroethenyl)-6-methylnaphthalen-2-ol

C17H19ClO — CID 172514358

IUPAC4-tert-butyl-5-(1-chloroethenyl)-6-methylnaphthalen-2-ol
SMILESC=C(Cl)c1c(C)ccc2cc(O)cc(C(C)(C)C)c12
InChIInChI=1S/C17H19ClO/c1-10-6-7-12-8-13(19)9-14(17(3,4)5)16(12)15(10)11(2)18/h6-9,19H,2H2,1,3-5H3
InChIKeyFFDIZVWCVBYLRP-UHFFFAOYSA-N
MW274.79 g/mol
LogP5.36
Rot. Bonds1

About 4-tert-butyl-5-(1-chloroethenyl)-6-methylnaphthalen-2-ol

4-tert-butyl-5-(1-chloroethenyl)-6-methylnaphthalen-2-ol (PubChem CID 172514358) has the molecular formula C17H19ClO and a molecular weight of 274.79 g/mol. Its IUPAC name is 4-tert-butyl-5-(1-chloroethenyl)-6-methylnaphthalen-2-ol.

Molecular Properties

Compound Name4-tert-butyl-5-(1-chloroethenyl)-6-methylnaphthalen-2-ol
PubChem CID172514358
Molecular FormulaC17H19ClO
Molecular Weight274.79 g/mol
Exact Mass274.11
IUPAC Name4-tert-butyl-5-(1-chloroethenyl)-6-methylnaphthalen-2-ol
SMILESC=C(Cl)c1c(C)ccc2cc(O)cc(C(C)(C)C)c12
InChIInChI=1S/C17H19ClO/c1-10-6-7-12-8-13(19)9-14(17(3,4)5)16(12)15(10)11(2)18/h6-9,19H,2H2,1,3-5H3
InChIKeyFFDIZVWCVBYLRP-UHFFFAOYSA-N
XLogP5.36
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.79
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-(1-chloroethenyl)-6-methylnaphthalen-2-ol?
The IUPAC name of 4-tert-butyl-5-(1-chloroethenyl)-6-methylnaphthalen-2-ol (CID 172514358) is 4-tert-butyl-5-(1-chloroethenyl)-6-methylnaphthalen-2-ol.
What is the SMILES notation for 4-tert-butyl-5-(1-chloroethenyl)-6-methylnaphthalen-2-ol?
The canonical SMILES for 4-tert-butyl-5-(1-chloroethenyl)-6-methylnaphthalen-2-ol is C=C(Cl)c1c(C)ccc2cc(O)cc(C(C)(C)C)c12.
What is the InChIKey of 4-tert-butyl-5-(1-chloroethenyl)-6-methylnaphthalen-2-ol?
The InChIKey is FFDIZVWCVBYLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClO/c1-10-6-7-12-8-13(19)9-14(17(3,4)5)16(12)15(10)11(2)18/h6-9,19H,2H2,1,3-5H3.
What are the key properties of 4-tert-butyl-5-(1-chloroethenyl)-6-methylnaphthalen-2-ol?
4-tert-butyl-5-(1-chloroethenyl)-6-methylnaphthalen-2-ol has a molecular weight of 274.79 g/mol, XLogP of 5.36, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-(1-chloroethenyl)-6-methylnaphthalen-2-ol is sourced from PubChem (CID 172514358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).