benzo[f][2]benzofuran-1,3-dione;1,1'-biphenyl;ethane;naphthalene

C42H48O3 — CID 159928298

IUPACbenzo[f][2]benzofuran-1,3-dione;1,1'-biphenyl;ethane;naphthalene
SMILESCC.CC.CC.CC.O=C1OC(=O)c2cc3ccccc3cc21.c1ccc(-c2ccccc2)cc1.c1ccc2ccccc2c1
InChIInChI=1S/C12H6O3.C12H10.C10H8.4C2H6/c13-11-9-5-7-3-1-2-4-8(7)6-10(9)12(14)15-11;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-6-10-8-4-3-7-9(10)5-1;4*1-2/h1-6H;1-10H;1-8H;4*1-2H3
InChIKeyNZHRIYTYYPUMAK-UHFFFAOYSA-N
MW600.84 g/mol
LogP12.45
Rot. Bonds1

About benzo[f][2]benzofuran-1,3-dione;1,1'-biphenyl;ethane;naphthalene

benzo[f][2]benzofuran-1,3-dione;1,1'-biphenyl;ethane;naphthalene (PubChem CID 159928298) has the molecular formula C42H48O3 and a molecular weight of 600.84 g/mol. Its IUPAC name is benzo[f][2]benzofuran-1,3-dione;1,1'-biphenyl;ethane;naphthalene.

Molecular Properties

Compound Namebenzo[f][2]benzofuran-1,3-dione;1,1'-biphenyl;ethane;naphthalene
PubChem CID159928298
Molecular FormulaC42H48O3
Molecular Weight600.84 g/mol
Exact Mass600.36
IUPAC Namebenzo[f][2]benzofuran-1,3-dione;1,1'-biphenyl;ethane;naphthalene
SMILESCC.CC.CC.CC.O=C1OC(=O)c2cc3ccccc3cc21.c1ccc(-c2ccccc2)cc1.c1ccc2ccccc2c1
InChIInChI=1S/C12H6O3.C12H10.C10H8.4C2H6/c13-11-9-5-7-3-1-2-4-8(7)6-10(9)12(14)15-11;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-6-10-8-4-3-7-9(10)5-1;4*1-2/h1-6H;1-10H;1-8H;4*1-2H3
InChIKeyNZHRIYTYYPUMAK-UHFFFAOYSA-N
XLogP12.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.84
LogP ≤ 512.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

naphtho[2,3-f][2]benzofuran-1,3-dione
CID 11096934
1,1'-biphenyl;ethane;naphthalene
CID 160802649
benzene;1,1'-biphenyl;ethane;methane;naphthalene
CID 159154953
ethane;pentacene-6,13-dione
CID 91293848
bis(2-benzofuran-1,3-dione);ethane
CID 143680396
1,1'-biphenyl;ethane;naphthalene;1,2,4,5-tetramethylbenzene
CID 161332151
2-benzofuran-1,3-dione;ethane;3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
CID 167655999
5-[4-[4-[4-(1,3-dioxo-2-benzofuran-5-yl)phenyl]phenyl]phenyl]-2-benzofuran-1,3-dione
CID 102372125
benzene;2-benzofuran-1,3-dione;ethane;propane
CID 158385205
CID 172725087
CID 172725087
anthracene;ethane;naphthalene
CID 159079166
benzene;1,1'-biphenyl;ethane
CID 158550617

Frequently Asked Questions

What is the IUPAC name of benzo[f][2]benzofuran-1,3-dione;1,1'-biphenyl;ethane;naphthalene?
The IUPAC name of benzo[f][2]benzofuran-1,3-dione;1,1'-biphenyl;ethane;naphthalene (CID 159928298) is benzo[f][2]benzofuran-1,3-dione;1,1'-biphenyl;ethane;naphthalene.
What is the SMILES notation for benzo[f][2]benzofuran-1,3-dione;1,1'-biphenyl;ethane;naphthalene?
The canonical SMILES for benzo[f][2]benzofuran-1,3-dione;1,1'-biphenyl;ethane;naphthalene is CC.CC.CC.CC.O=C1OC(=O)c2cc3ccccc3cc21.c1ccc(-c2ccccc2)cc1.c1ccc2ccccc2c1.
What is the InChIKey of benzo[f][2]benzofuran-1,3-dione;1,1'-biphenyl;ethane;naphthalene?
The InChIKey is NZHRIYTYYPUMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6O3.C12H10.C10H8.4C2H6/c13-11-9-5-7-3-1-2-4-8(7)6-10(9)12(14)15-11;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-6-10-8-4-3-7-9(10)5-1;4*1-2/h1-6H;1-10H;1-8H;4*1-2H3.
What are the key properties of benzo[f][2]benzofuran-1,3-dione;1,1'-biphenyl;ethane;naphthalene?
benzo[f][2]benzofuran-1,3-dione;1,1'-biphenyl;ethane;naphthalene has a molecular weight of 600.84 g/mol, XLogP of 12.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[f][2]benzofuran-1,3-dione;1,1'-biphenyl;ethane;naphthalene is sourced from PubChem (CID 159928298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).