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

C52H57N3O5 — CID 159538310

IUPACbis(5-propan-2-yl-1-benzofuran);5-propan-2-yl-1,3-benzoxazole;bis(6-propan-2-yl-1,3-benzoxazole)
SMILESCC(C)c1ccc2ncoc2c1.CC(C)c1ccc2ncoc2c1.CC(C)c1ccc2occc2c1.CC(C)c1ccc2occc2c1.CC(C)c1ccc2ocnc2c1
InChIInChI=1S/2C11H12O.3C10H11NO/c2*1-8(2)9-3-4-11-10(7-9)5-6-12-11;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/h2*3-8H,1-2H3;3*3-7H,1-2H3
InChIKeyMDWLAFCQYGQSHC-UHFFFAOYSA-N
MW804.04 g/mol
LogP15.97
Rot. Bonds5

About bis(5-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);5-propan-2-yl-1,3-benzoxazole;bis(6-propan-2-yl-1,3-benzoxazole) (PubChem CID 159538310) has the molecular formula C52H57N3O5 and a molecular weight of 804.04 g/mol. Its IUPAC name is bis(5-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);5-propan-2-yl-1,3-benzoxazole;bis(6-propan-2-yl-1,3-benzoxazole)
PubChem CID159538310
Molecular FormulaC52H57N3O5
Molecular Weight804.04 g/mol
Exact Mass803.43
IUPAC Namebis(5-propan-2-yl-1-benzofuran);5-propan-2-yl-1,3-benzoxazole;bis(6-propan-2-yl-1,3-benzoxazole)
SMILESCC(C)c1ccc2ncoc2c1.CC(C)c1ccc2ncoc2c1.CC(C)c1ccc2occc2c1.CC(C)c1ccc2occc2c1.CC(C)c1ccc2ocnc2c1
InChIInChI=1S/2C11H12O.3C10H11NO/c2*1-8(2)9-3-4-11-10(7-9)5-6-12-11;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/h2*3-8H,1-2H3;3*3-7H,1-2H3
InChIKeyMDWLAFCQYGQSHC-UHFFFAOYSA-N
XLogP15.97
TPSA104.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.04
LogP ≤ 515.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

CID 10864994
CID 10864994
2-Benzyl-5-(1-methylindol-5-yl)-1,3-benzoxazole
CID 90668306
5-Benzoxazoleethanol, beta-methyl-2-phenyl-, hydrate (4:1)
CID 46400
3-ethyl-2-[(E)-2-[(Z)-(3-ethyl-5-phenyl-3H-1-benzofuran-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium nitrate
CID 145992871
Benzoxazolium, 3-ethyl-2-[2-[(3-ethyl-5-phenyl-2(3H)-benzoxazolylidene)methyl]-1-buten-1-yl]-5-phenyl-, ethyl sulfate (1:1)
CID 5709740
2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]benzo[e][1,3]benzoxazole
CID 172463882
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-(4-Fluorophenyl)-6-[3-[2-(4-fluorophenyl)-1,3-benzoxazol-6-yl]phenyl]-1,3-benzoxazole
CID 19759992
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
2-Methyl-5-[2-[4-[4-[6-[1,1,1-trifluoro-2-[2-[4-(4-methylphenyl)phenyl]-1,3-benzoxazol-6-yl]propan-2-yl]-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]-1,3-benzoxazole
CID 58443984
2-Methyl-5-[2-[4-[4-[6-[1,1,1-trifluoro-2-[2-[4-(4-methylphenyl)phenyl]-1-benzofuran-6-yl]propan-2-yl]-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]-1,3-benzoxazole
CID 58554697

Frequently Asked Questions

What is the IUPAC name of bis(5-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);5-propan-2-yl-1,3-benzoxazole;bis(6-propan-2-yl-1,3-benzoxazole) (CID 159538310) is bis(5-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);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);5-propan-2-yl-1,3-benzoxazole;bis(6-propan-2-yl-1,3-benzoxazole) is 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);5-propan-2-yl-1,3-benzoxazole;bis(6-propan-2-yl-1,3-benzoxazole)?
The InChIKey is MDWLAFCQYGQSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H12O.3C10H11NO/c2*1-8(2)9-3-4-11-10(7-9)5-6-12-11;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/h2*3-8H,1-2H3;3*3-7H,1-2H3.
What are the key properties of bis(5-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);5-propan-2-yl-1,3-benzoxazole;bis(6-propan-2-yl-1,3-benzoxazole) has a molecular weight of 804.04 g/mol, XLogP of 15.97, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-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 159538310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).