1-chloro-2-(2-methylpropoxy)-4-propan-2-ylbenzene;2-(2,2-dimethylpropoxy)-5-propan-2-ylpyridine;1-fluoro-4-(2-methylpropoxy)-2-propan-2-ylbenzene;1-(2-methylpropoxy)-3-propan-2-ylbenzene;2-(2-methylpropoxy)-5-propan-2-ylpyridine;4-(2-methylpropoxy)-2-propan-2-ylpyridine

C76H117ClFN3O6 — CID 157155925

IUPAC1-chloro-2-(2-methylpropoxy)-4-propan-2-ylbenzene;2-(2,2-dimethylpropoxy)-5-propan-2-ylpyridine;1-fluoro-4-(2-methylpropoxy)-2-propan-2-ylbenzene;1-(2-methylpropoxy)-3-propan-2-ylbenzene;2-(2-methylpropoxy)-5-propan-2-ylpyridine;4-(2-methylpropoxy)-2-propan-2-ylpyridine
SMILESCC(C)COc1cc(C(C)C)ccc1Cl.CC(C)COc1ccc(C(C)C)cn1.CC(C)COc1ccc(F)c(C(C)C)c1.CC(C)COc1cccc(C(C)C)c1.CC(C)COc1ccnc(C(C)C)c1.CC(C)c1ccc(OCC(C)(C)C)nc1
InChIInChI=1S/C13H19ClO.C13H19FO.C13H21NO.C13H20O.2C12H19NO/c1-9(2)8-15-13-7-11(10(3)4)5-6-12(13)14;1-9(2)8-15-11-5-6-13(14)12(7-11)10(3)4;1-10(2)11-6-7-12(14-8-11)15-9-13(3,4)5;1-10(2)9-14-13-7-5-6-12(8-13)11(3)4;1-9(2)8-14-11-5-6-13-12(7-11)10(3)4;1-9(2)8-14-12-6-5-11(7-13-12)10(3)4/h2*5-7,9-10H,8H2,1-4H3;6-8,10H,9H2,1-5H3;5-8,10-11H,9H2,1-4H3;2*5-7,9-10H,8H2,1-4H3
InChIKeyALUNTVYFNLCKEC-UHFFFAOYSA-N
MW1223.24 g/mol
LogP22.44
Rot. Bonds23

About 1-chloro-2-(2-methylpropoxy)-4-propan-2-ylbenzene;2-(2,2-dimethylpropoxy)-5-propan-2-ylpyridine;1-fluoro-4-(2-methylpropoxy)-2-propan-2-ylbenzene;1-(2-methylpropoxy)-3-propan-2-ylbenzene;2-(2-methylpropoxy)-5-propan-2-ylpyridine;4-(2-methylpropoxy)-2-propan-2-ylpyridine

1-chloro-2-(2-methylpropoxy)-4-propan-2-ylbenzene;2-(2,2-dimethylpropoxy)-5-propan-2-ylpyridine;1-fluoro-4-(2-methylpropoxy)-2-propan-2-ylbenzene;1-(2-methylpropoxy)-3-propan-2-ylbenzene;2-(2-methylpropoxy)-5-propan-2-ylpyridine;4-(2-methylpropoxy)-2-propan-2-ylpyridine (PubChem CID 157155925) has the molecular formula C76H117ClFN3O6 and a molecular weight of 1223.24 g/mol. Its IUPAC name is 1-chloro-2-(2-methylpropoxy)-4-propan-2-ylbenzene;2-(2,2-dimethylpropoxy)-5-propan-2-ylpyridine;1-fluoro-4-(2-methylpropoxy)-2-propan-2-ylbenzene;1-(2-methylpropoxy)-3-propan-2-ylbenzene;2-(2-methylpropoxy)-5-propan-2-ylpyridine;4-(2-methylpropoxy)-2-propan-2-ylpyridine.

Molecular Properties

Compound Name1-chloro-2-(2-methylpropoxy)-4-propan-2-ylbenzene;2-(2,2-dimethylpropoxy)-5-propan-2-ylpyridine;1-fluoro-4-(2-methylpropoxy)-2-propan-2-ylbenzene;1-(2-methylpropoxy)-3-propan-2-ylbenzene;2-(2-methylpropoxy)-5-propan-2-ylpyridine;4-(2-methylpropoxy)-2-propan-2-ylpyridine
PubChem CID157155925
Molecular FormulaC76H117ClFN3O6
Molecular Weight1223.24 g/mol
Exact Mass1221.86
IUPAC Name1-chloro-2-(2-methylpropoxy)-4-propan-2-ylbenzene;2-(2,2-dimethylpropoxy)-5-propan-2-ylpyridine;1-fluoro-4-(2-methylpropoxy)-2-propan-2-ylbenzene;1-(2-methylpropoxy)-3-propan-2-ylbenzene;2-(2-methylpropoxy)-5-propan-2-ylpyridine;4-(2-methylpropoxy)-2-propan-2-ylpyridine
SMILESCC(C)COc1cc(C(C)C)ccc1Cl.CC(C)COc1ccc(C(C)C)cn1.CC(C)COc1ccc(F)c(C(C)C)c1.CC(C)COc1cccc(C(C)C)c1.CC(C)COc1ccnc(C(C)C)c1.CC(C)c1ccc(OCC(C)(C)C)nc1
InChIInChI=1S/C13H19ClO.C13H19FO.C13H21NO.C13H20O.2C12H19NO/c1-9(2)8-15-13-7-11(10(3)4)5-6-12(13)14;1-9(2)8-15-11-5-6-13(14)12(7-11)10(3)4;1-10(2)11-6-7-12(14-8-11)15-9-13(3,4)5;1-10(2)9-14-13-7-5-6-12(8-13)11(3)4;1-9(2)8-14-11-5-6-13-12(7-11)10(3)4;1-9(2)8-14-12-6-5-11(7-13-12)10(3)4/h2*5-7,9-10H,8H2,1-4H3;6-8,10H,9H2,1-5H3;5-8,10-11H,9H2,1-4H3;2*5-7,9-10H,8H2,1-4H3
InChIKeyALUNTVYFNLCKEC-UHFFFAOYSA-N
XLogP22.44
TPSA94.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001223.24
LogP ≤ 522.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-chloro-2-(2-methylpropoxy)-4-propan-2-ylbenzene;2-(2,2-dimethylpropoxy)-5-propan-2-ylpyridine;1-fluoro-4-(2-methylpropoxy)-2-propan-2-ylbenzene;1-(2-methylpropoxy)-3-propan-2-ylbenzene;2-(2-methylpropoxy)-5-propan-2-ylpyridine;4-(2-methylpropoxy)-2-propan-2-ylpyridine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(2-methylpropoxy)-4-propan-2-ylbenzene;2-(2,2-dimethylpropoxy)-5-propan-2-ylpyridine;1-fluoro-4-(2-methylpropoxy)-2-propan-2-ylbenzene;1-(2-methylpropoxy)-3-propan-2-ylbenzene;2-(2-methylpropoxy)-5-propan-2-ylpyridine;4-(2-methylpropoxy)-2-propan-2-ylpyridine?
The IUPAC name of 1-chloro-2-(2-methylpropoxy)-4-propan-2-ylbenzene;2-(2,2-dimethylpropoxy)-5-propan-2-ylpyridine;1-fluoro-4-(2-methylpropoxy)-2-propan-2-ylbenzene;1-(2-methylpropoxy)-3-propan-2-ylbenzene;2-(2-methylpropoxy)-5-propan-2-ylpyridine;4-(2-methylpropoxy)-2-propan-2-ylpyridine (CID 157155925) is 1-chloro-2-(2-methylpropoxy)-4-propan-2-ylbenzene;2-(2,2-dimethylpropoxy)-5-propan-2-ylpyridine;1-fluoro-4-(2-methylpropoxy)-2-propan-2-ylbenzene;1-(2-methylpropoxy)-3-propan-2-ylbenzene;2-(2-methylpropoxy)-5-propan-2-ylpyridine;4-(2-methylpropoxy)-2-propan-2-ylpyridine.
What is the SMILES notation for 1-chloro-2-(2-methylpropoxy)-4-propan-2-ylbenzene;2-(2,2-dimethylpropoxy)-5-propan-2-ylpyridine;1-fluoro-4-(2-methylpropoxy)-2-propan-2-ylbenzene;1-(2-methylpropoxy)-3-propan-2-ylbenzene;2-(2-methylpropoxy)-5-propan-2-ylpyridine;4-(2-methylpropoxy)-2-propan-2-ylpyridine?
The canonical SMILES for 1-chloro-2-(2-methylpropoxy)-4-propan-2-ylbenzene;2-(2,2-dimethylpropoxy)-5-propan-2-ylpyridine;1-fluoro-4-(2-methylpropoxy)-2-propan-2-ylbenzene;1-(2-methylpropoxy)-3-propan-2-ylbenzene;2-(2-methylpropoxy)-5-propan-2-ylpyridine;4-(2-methylpropoxy)-2-propan-2-ylpyridine is CC(C)COc1cc(C(C)C)ccc1Cl.CC(C)COc1ccc(C(C)C)cn1.CC(C)COc1ccc(F)c(C(C)C)c1.CC(C)COc1cccc(C(C)C)c1.CC(C)COc1ccnc(C(C)C)c1.CC(C)c1ccc(OCC(C)(C)C)nc1.
What is the InChIKey of 1-chloro-2-(2-methylpropoxy)-4-propan-2-ylbenzene;2-(2,2-dimethylpropoxy)-5-propan-2-ylpyridine;1-fluoro-4-(2-methylpropoxy)-2-propan-2-ylbenzene;1-(2-methylpropoxy)-3-propan-2-ylbenzene;2-(2-methylpropoxy)-5-propan-2-ylpyridine;4-(2-methylpropoxy)-2-propan-2-ylpyridine?
The InChIKey is ALUNTVYFNLCKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO.C13H19FO.C13H21NO.C13H20O.2C12H19NO/c1-9(2)8-15-13-7-11(10(3)4)5-6-12(13)14;1-9(2)8-15-11-5-6-13(14)12(7-11)10(3)4;1-10(2)11-6-7-12(14-8-11)15-9-13(3,4)5;1-10(2)9-14-13-7-5-6-12(8-13)11(3)4;1-9(2)8-14-11-5-6-13-12(7-11)10(3)4;1-9(2)8-14-12-6-5-11(7-13-12)10(3)4/h2*5-7,9-10H,8H2,1-4H3;6-8,10H,9H2,1-5H3;5-8,10-11H,9H2,1-4H3;2*5-7,9-10H,8H2,1-4H3.
What are the key properties of 1-chloro-2-(2-methylpropoxy)-4-propan-2-ylbenzene;2-(2,2-dimethylpropoxy)-5-propan-2-ylpyridine;1-fluoro-4-(2-methylpropoxy)-2-propan-2-ylbenzene;1-(2-methylpropoxy)-3-propan-2-ylbenzene;2-(2-methylpropoxy)-5-propan-2-ylpyridine;4-(2-methylpropoxy)-2-propan-2-ylpyridine?
1-chloro-2-(2-methylpropoxy)-4-propan-2-ylbenzene;2-(2,2-dimethylpropoxy)-5-propan-2-ylpyridine;1-fluoro-4-(2-methylpropoxy)-2-propan-2-ylbenzene;1-(2-methylpropoxy)-3-propan-2-ylbenzene;2-(2-methylpropoxy)-5-propan-2-ylpyridine;4-(2-methylpropoxy)-2-propan-2-ylpyridine has a molecular weight of 1223.24 g/mol, XLogP of 22.44, 23 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(2-methylpropoxy)-4-propan-2-ylbenzene;2-(2,2-dimethylpropoxy)-5-propan-2-ylpyridine;1-fluoro-4-(2-methylpropoxy)-2-propan-2-ylbenzene;1-(2-methylpropoxy)-3-propan-2-ylbenzene;2-(2-methylpropoxy)-5-propan-2-ylpyridine;4-(2-methylpropoxy)-2-propan-2-ylpyridine is sourced from PubChem (CID 157155925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).