4-[6-(4-tert-butylcyclohexyl)oxy-5,7,8-trichloronaphthalen-2-yl]-4-methyl-1,3-oxazolidin-2-one

C24H28Cl3NO3 — CID 67414006

IUPAC4-[6-(4-tert-butylcyclohexyl)oxy-5,7,8-trichloronaphthalen-2-yl]-4-methyl-1,3-oxazolidin-2-one
SMILESCC1(c2ccc3c(Cl)c(OC4CCC(C(C)(C)C)CC4)c(Cl)c(Cl)c3c2)COC(=O)N1
InChIInChI=1S/C24H28Cl3NO3/c1-23(2,3)13-5-8-15(9-6-13)31-21-19(26)16-10-7-14(11-17(16)18(25)20(21)27)24(4)12-30-22(29)28-24/h7,10-11,13,15H,5-6,8-9,12H2,1-4H3,(H,28,29)
InChIKeyWSHQSSHKWUPCEW-UHFFFAOYSA-N
MW484.85 g/mol
LogP7.74
Rot. Bonds3

About 4-[6-(4-tert-butylcyclohexyl)oxy-5,7,8-trichloronaphthalen-2-yl]-4-methyl-1,3-oxazolidin-2-one

4-[6-(4-tert-butylcyclohexyl)oxy-5,7,8-trichloronaphthalen-2-yl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 67414006) has the molecular formula C24H28Cl3NO3 and a molecular weight of 484.85 g/mol. Its IUPAC name is 4-[6-(4-tert-butylcyclohexyl)oxy-5,7,8-trichloronaphthalen-2-yl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name4-[6-(4-tert-butylcyclohexyl)oxy-5,7,8-trichloronaphthalen-2-yl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID67414006
Molecular FormulaC24H28Cl3NO3
Molecular Weight484.85 g/mol
Exact Mass483.11
IUPAC Name4-[6-(4-tert-butylcyclohexyl)oxy-5,7,8-trichloronaphthalen-2-yl]-4-methyl-1,3-oxazolidin-2-one
SMILESCC1(c2ccc3c(Cl)c(OC4CCC(C(C)(C)C)CC4)c(Cl)c(Cl)c3c2)COC(=O)N1
InChIInChI=1S/C24H28Cl3NO3/c1-23(2,3)13-5-8-15(9-6-13)31-21-19(26)16-10-7-14(11-17(16)18(25)20(21)27)24(4)12-30-22(29)28-24/h7,10-11,13,15H,5-6,8-9,12H2,1-4H3,(H,28,29)
InChIKeyWSHQSSHKWUPCEW-UHFFFAOYSA-N
XLogP7.74
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.85
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-tert-butylcyclohexyl)oxy-5,7,8-trichloronaphthalen-2-yl]-4-methyl-1,3-oxazolidin-2-one?
The IUPAC name of 4-[6-(4-tert-butylcyclohexyl)oxy-5,7,8-trichloronaphthalen-2-yl]-4-methyl-1,3-oxazolidin-2-one (CID 67414006) is 4-[6-(4-tert-butylcyclohexyl)oxy-5,7,8-trichloronaphthalen-2-yl]-4-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 4-[6-(4-tert-butylcyclohexyl)oxy-5,7,8-trichloronaphthalen-2-yl]-4-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for 4-[6-(4-tert-butylcyclohexyl)oxy-5,7,8-trichloronaphthalen-2-yl]-4-methyl-1,3-oxazolidin-2-one is CC1(c2ccc3c(Cl)c(OC4CCC(C(C)(C)C)CC4)c(Cl)c(Cl)c3c2)COC(=O)N1.
What is the InChIKey of 4-[6-(4-tert-butylcyclohexyl)oxy-5,7,8-trichloronaphthalen-2-yl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is WSHQSSHKWUPCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl3NO3/c1-23(2,3)13-5-8-15(9-6-13)31-21-19(26)16-10-7-14(11-17(16)18(25)20(21)27)24(4)12-30-22(29)28-24/h7,10-11,13,15H,5-6,8-9,12H2,1-4H3,(H,28,29).
What are the key properties of 4-[6-(4-tert-butylcyclohexyl)oxy-5,7,8-trichloronaphthalen-2-yl]-4-methyl-1,3-oxazolidin-2-one?
4-[6-(4-tert-butylcyclohexyl)oxy-5,7,8-trichloronaphthalen-2-yl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 484.85 g/mol, XLogP of 7.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-tert-butylcyclohexyl)oxy-5,7,8-trichloronaphthalen-2-yl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 67414006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).