5-propan-2-yl-1-benzofuran;6-propan-2-yl-1-benzofuran;5-propan-2-yl-1,3-benzoxazole;bis(6-propan-2-yl-1,3-benzoxazole);5-propan-2-yl-1H-indene

C64H71N3O5 — CID 159420772

IUPAC5-propan-2-yl-1-benzofuran;6-propan-2-yl-1-benzofuran;5-propan-2-yl-1,3-benzoxazole;bis(6-propan-2-yl-1,3-benzoxazole);5-propan-2-yl-1H-indene
SMILESCC(C)c1ccc2c(c1)C=CC2.CC(C)c1ccc2ccoc2c1.CC(C)c1ccc2ncoc2c1.CC(C)c1ccc2ncoc2c1.CC(C)c1ccc2occc2c1.CC(C)c1ccc2ocnc2c1
InChIInChI=1S/C12H14.2C11H12O.3C10H11NO/c1-9(2)11-7-6-10-4-3-5-12(10)8-11;1-8(2)9-3-4-11-10(7-9)5-6-12-11;1-8(2)10-4-3-9-5-6-12-11(9)7-10;1-7(2)8-3-4-10-9(5-8)11-6-12-10;2*1-7(2)8-3-4-9-10(5-8)12-6-11-9/h3,5-9H,4H2,1-2H3;2*3-8H,1-2H3;3*3-7H,1-2H3
InChIKeyLPSVEUHXNOTOKZ-UHFFFAOYSA-N
MW962.29 g/mol
LogP19.35
Rot. Bonds6

About 5-propan-2-yl-1-benzofuran;6-propan-2-yl-1-benzofuran;5-propan-2-yl-1,3-benzoxazole;bis(6-propan-2-yl-1,3-benzoxazole);5-propan-2-yl-1H-indene

5-propan-2-yl-1-benzofuran;6-propan-2-yl-1-benzofuran;5-propan-2-yl-1,3-benzoxazole;bis(6-propan-2-yl-1,3-benzoxazole);5-propan-2-yl-1H-indene (PubChem CID 159420772) has the molecular formula C64H71N3O5 and a molecular weight of 962.29 g/mol. Its IUPAC name is 5-propan-2-yl-1-benzofuran;6-propan-2-yl-1-benzofuran;5-propan-2-yl-1,3-benzoxazole;bis(6-propan-2-yl-1,3-benzoxazole);5-propan-2-yl-1H-indene.

Molecular Properties

Compound Name5-propan-2-yl-1-benzofuran;6-propan-2-yl-1-benzofuran;5-propan-2-yl-1,3-benzoxazole;bis(6-propan-2-yl-1,3-benzoxazole);5-propan-2-yl-1H-indene
PubChem CID159420772
Molecular FormulaC64H71N3O5
Molecular Weight962.29 g/mol
Exact Mass961.54
IUPAC Name5-propan-2-yl-1-benzofuran;6-propan-2-yl-1-benzofuran;5-propan-2-yl-1,3-benzoxazole;bis(6-propan-2-yl-1,3-benzoxazole);5-propan-2-yl-1H-indene
SMILESCC(C)c1ccc2c(c1)C=CC2.CC(C)c1ccc2ccoc2c1.CC(C)c1ccc2ncoc2c1.CC(C)c1ccc2ncoc2c1.CC(C)c1ccc2occc2c1.CC(C)c1ccc2ocnc2c1
InChIInChI=1S/C12H14.2C11H12O.3C10H11NO/c1-9(2)11-7-6-10-4-3-5-12(10)8-11;1-8(2)9-3-4-11-10(7-9)5-6-12-11;1-8(2)10-4-3-9-5-6-12-11(9)7-10;1-7(2)8-3-4-10-9(5-8)11-6-12-10;2*1-7(2)8-3-4-9-10(5-8)12-6-11-9/h3,5-9H,4H2,1-2H3;2*3-8H,1-2H3;3*3-7H,1-2H3
InChIKeyLPSVEUHXNOTOKZ-UHFFFAOYSA-N
XLogP19.35
TPSA104.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500962.29
LogP ≤ 519.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-propan-2-yl-1-benzofuran;6-propan-2-yl-1-benzofuran;5-propan-2-yl-1,3-benzoxazole;bis(6-propan-2-yl-1,3-benzoxazole);5-propan-2-yl-1H-indene with MolForge

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Related Compounds

5-propan-2-yl-1-benzofuran;bis(6-propan-2-yl-1-benzofuran);5-propan-2-yl-1,3-benzoxazole;bis(6-propan-2-yl-1,3-benzoxazole);5-propan-2-yl-1H-indene
CID 161076885
6-propan-2-yl-1,3-benzoxazole
CID 21354846
2-(1,3-benzoxazol-6-yl)propan-1-ol
CID 117277502
2-amino-2-(1,3-benzoxazol-6-yl)ethanol
CID 82599704
2-(1,3-benzoxazol-6-yl)propanenitrile
CID 21437237
bis(6-propan-2-yl-1H-benzimidazole);5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1,3-benzoxazole;6-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1H-indazole
CID 164963078
1-amino-1-(1,3-benzoxazol-6-yl)propan-2-one
CID 116859715
cumene;methane;5-propan-2-yl-1-benzofuran;5-propan-2-yl-1-benzothiophene;4-propan-2-yl-1H-indene;5-propan-2-yl-1H-indene;5-propan-2-ylisoquinoline;6-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;3-propan-2-ylpyridine;4-propan-2-ylquinoline;5-propan-2-ylquinoline;6-propan-2-ylquinoline;8-propan-2-ylquinoline;2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine
CID 159417231
2,8-di(propan-2-yl)phenazine
CID 70800003
1-(1-benzofuran-5-yl)-3-methylbutan-1-amine
CID 112709888
1,3-benzoxazol-6-yl(methylamino)methanethiol
CID 116954549
2-(1,3-benzoxazol-5-yl)-3-methylbutan-1-amine
CID 82491901

Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-1-benzofuran;6-propan-2-yl-1-benzofuran;5-propan-2-yl-1,3-benzoxazole;bis(6-propan-2-yl-1,3-benzoxazole);5-propan-2-yl-1H-indene?
The IUPAC name of 5-propan-2-yl-1-benzofuran;6-propan-2-yl-1-benzofuran;5-propan-2-yl-1,3-benzoxazole;bis(6-propan-2-yl-1,3-benzoxazole);5-propan-2-yl-1H-indene (CID 159420772) is 5-propan-2-yl-1-benzofuran;6-propan-2-yl-1-benzofuran;5-propan-2-yl-1,3-benzoxazole;bis(6-propan-2-yl-1,3-benzoxazole);5-propan-2-yl-1H-indene.
What is the SMILES notation for 5-propan-2-yl-1-benzofuran;6-propan-2-yl-1-benzofuran;5-propan-2-yl-1,3-benzoxazole;bis(6-propan-2-yl-1,3-benzoxazole);5-propan-2-yl-1H-indene?
The canonical SMILES for 5-propan-2-yl-1-benzofuran;6-propan-2-yl-1-benzofuran;5-propan-2-yl-1,3-benzoxazole;bis(6-propan-2-yl-1,3-benzoxazole);5-propan-2-yl-1H-indene is CC(C)c1ccc2c(c1)C=CC2.CC(C)c1ccc2ccoc2c1.CC(C)c1ccc2ncoc2c1.CC(C)c1ccc2ncoc2c1.CC(C)c1ccc2occc2c1.CC(C)c1ccc2ocnc2c1.
What is the InChIKey of 5-propan-2-yl-1-benzofuran;6-propan-2-yl-1-benzofuran;5-propan-2-yl-1,3-benzoxazole;bis(6-propan-2-yl-1,3-benzoxazole);5-propan-2-yl-1H-indene?
The InChIKey is LPSVEUHXNOTOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14.2C11H12O.3C10H11NO/c1-9(2)11-7-6-10-4-3-5-12(10)8-11;1-8(2)9-3-4-11-10(7-9)5-6-12-11;1-8(2)10-4-3-9-5-6-12-11(9)7-10;1-7(2)8-3-4-10-9(5-8)11-6-12-10;2*1-7(2)8-3-4-9-10(5-8)12-6-11-9/h3,5-9H,4H2,1-2H3;2*3-8H,1-2H3;3*3-7H,1-2H3.
What are the key properties of 5-propan-2-yl-1-benzofuran;6-propan-2-yl-1-benzofuran;5-propan-2-yl-1,3-benzoxazole;bis(6-propan-2-yl-1,3-benzoxazole);5-propan-2-yl-1H-indene?
5-propan-2-yl-1-benzofuran;6-propan-2-yl-1-benzofuran;5-propan-2-yl-1,3-benzoxazole;bis(6-propan-2-yl-1,3-benzoxazole);5-propan-2-yl-1H-indene has a molecular weight of 962.29 g/mol, XLogP of 19.35, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-1-benzofuran;6-propan-2-yl-1-benzofuran;5-propan-2-yl-1,3-benzoxazole;bis(6-propan-2-yl-1,3-benzoxazole);5-propan-2-yl-1H-indene is sourced from PubChem (CID 159420772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).