bis(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)

C74H81N3O7 — CID 159089981

IUPACbis(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)
SMILESCC(C)c1ccc2ccoc2c1.CC(C)c1ccc2ccoc2c1.CC(C)c1ccc2ncoc2c1.CC(C)c1ccc2ncoc2c1.CC(C)c1ccc2occc2c1.CC(C)c1ccc2occc2c1.CC(C)c1ccc2ocnc2c1
InChIInChI=1S/4C11H12O.3C10H11NO/c2*1-8(2)9-3-4-11-10(7-9)5-6-12-11;2*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/h4*3-8H,1-2H3;3*3-7H,1-2H3
InChIKeyKBXYYEALPAASRT-UHFFFAOYSA-N
MW1124.48 g/mol
LogP23.08
Rot. Bonds7

About bis(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)

bis(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) (PubChem CID 159089981) has the molecular formula C74H81N3O7 and a molecular weight of 1124.48 g/mol. Its IUPAC name is bis(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).

Molecular Properties

Compound Namebis(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)
PubChem CID159089981
Molecular FormulaC74H81N3O7
Molecular Weight1124.48 g/mol
Exact Mass1123.61
IUPAC Namebis(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)
SMILESCC(C)c1ccc2ccoc2c1.CC(C)c1ccc2ccoc2c1.CC(C)c1ccc2ncoc2c1.CC(C)c1ccc2ncoc2c1.CC(C)c1ccc2occc2c1.CC(C)c1ccc2occc2c1.CC(C)c1ccc2ocnc2c1
InChIInChI=1S/4C11H12O.3C10H11NO/c2*1-8(2)9-3-4-11-10(7-9)5-6-12-11;2*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/h4*3-8H,1-2H3;3*3-7H,1-2H3
InChIKeyKBXYYEALPAASRT-UHFFFAOYSA-N
XLogP23.08
TPSA130.65 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001124.48
LogP ≤ 523.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze bis(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) with MolForge

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Related Compounds

(E)-1,2-bis(4-(5-(2,4,4-trimethylpentan-2-yl)benzo[d]oxazol-2-yl)phenyl)ethene
CID 107594
2,2'-(Vinylenedi-p-phenylene)bis[5-tert-butylbenzoxazole]
CID 6436902
5-Benzoxazoleethanol, beta-methyl-2-phenyl-, hydrate (4:1)
CID 46400
methyl (1S,2S,5S,8R,10S,11S)-19-[4-(diethylcarbamoyl)phenyl]-1,2,5,8,11,22-hexamethyl-20-oxa-18-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,15,17(21),18,22,24-hexaene-8-carboxylate
CID 177641330
methyl (1S,2S,5S,8R,10S,11S)-19-[4-(dimethylcarbamoyl)phenyl]-1,2,5,8,11,22-hexamethyl-20-oxa-18-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,15,17(21),18,22,24-hexaene-8-carboxylate
CID 177645445
Benzoxazolium, 3-(2-methoxyethyl)-2-(2-((3-(2-methoxyethyl)-5-phenyl-2(3H)-benzoxazolylidene)methyl)-1-buten-1-yl)-5-phenyl-, iodide (1:1)
CID 114647
2,2a(2)-(1,2-Ethenediyldi-4,1-phenylene)bis[5-(1,1-dimethylethyl)benzoxazole]
CID 102254
2,2'-(Vinylenedi-p-phenylene)bis[5-tert-octylbenzoxazole]
CID 6437340
2-[3,8-Di(dibenzofuran-4-yl)pyren-1-yl]-5-(4-fluorophenyl)-1,3-benzoxazole
CID 57610595
2-[3,8-Di(dibenzofuran-4-yl)pyren-1-yl]-5-(3-fluorophenyl)-1,3-benzoxazole
CID 57610751
2-[4-[4-[6-[1,1,1,3,3,3-Hexafluoro-2-[2-[4-(4-methylphenyl)phenyl]-1,3-benzoxazol-6-yl]propan-2-yl]-1,3-benzoxazol-2-yl]phenyl]phenyl]-5-(2-methyl-1,3-benzoxazol-5-yl)-1,3-benzoxazole
CID 57957973
5-[2-[4-[4-[6-[1,1,1,3,3,3-Hexafluoro-2-[2-[4-(4-methylphenyl)phenyl]-1,3-benzoxazol-6-yl]propan-2-yl]-1,3-benzoxazol-2-yl]phenyl]phenyl]-3a,7a-dihydro-1,3-benzoxazol-5-yl]-2-methyl-1,3-benzoxazole
CID 57959116

Frequently Asked Questions

What is the IUPAC name of bis(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)?
The IUPAC name of bis(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) (CID 159089981) is bis(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).
What is the SMILES notation for bis(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)?
The canonical SMILES for bis(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) is CC(C)c1ccc2ccoc2c1.CC(C)c1ccc2ccoc2c1.CC(C)c1ccc2ncoc2c1.CC(C)c1ccc2ncoc2c1.CC(C)c1ccc2occc2c1.CC(C)c1ccc2occc2c1.CC(C)c1ccc2ocnc2c1.
What is the InChIKey of bis(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)?
The InChIKey is KBXYYEALPAASRT-UHFFFAOYSA-N. The full InChI is InChI=1S/4C11H12O.3C10H11NO/c2*1-8(2)9-3-4-11-10(7-9)5-6-12-11;2*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/h4*3-8H,1-2H3;3*3-7H,1-2H3.
What are the key properties of bis(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)?
bis(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) has a molecular weight of 1124.48 g/mol, XLogP of 23.08, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(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) is sourced from PubChem (CID 159089981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).