3-(4-ethylphenyl)-3-[4-[[4-[(4-methylphenyl)methyl]phenyl]methyl]phenyl]-2-benzofuran-1-one

C37H32O2 — CID 164975256

IUPAC3-(4-ethylphenyl)-3-[4-[[4-[(4-methylphenyl)methyl]phenyl]methyl]phenyl]-2-benzofuran-1-one
SMILESCCc1ccc(C2(c3ccc(Cc4ccc(Cc5ccc(C)cc5)cc4)cc3)OC(=O)c3ccccc32)cc1
InChIInChI=1S/C37H32O2/c1-3-27-16-20-32(21-17-27)37(35-7-5-4-6-34(35)36(38)39-37)33-22-18-31(19-23-33)25-30-14-12-29(13-15-30)24-28-10-8-26(2)9-11-28/h4-23H,3,24-25H2,1-2H3
InChIKeyIBPJJIZXFOBJLX-UHFFFAOYSA-N
MW508.66 g/mol
LogP8.20
Rot. Bonds7

About 3-(4-ethylphenyl)-3-[4-[[4-[(4-methylphenyl)methyl]phenyl]methyl]phenyl]-2-benzofuran-1-one

3-(4-ethylphenyl)-3-[4-[[4-[(4-methylphenyl)methyl]phenyl]methyl]phenyl]-2-benzofuran-1-one (PubChem CID 164975256) has the molecular formula C37H32O2 and a molecular weight of 508.66 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-3-[4-[[4-[(4-methylphenyl)methyl]phenyl]methyl]phenyl]-2-benzofuran-1-one.

Molecular Properties

Compound Name3-(4-ethylphenyl)-3-[4-[[4-[(4-methylphenyl)methyl]phenyl]methyl]phenyl]-2-benzofuran-1-one
PubChem CID164975256
Molecular FormulaC37H32O2
Molecular Weight508.66 g/mol
Exact Mass508.24
IUPAC Name3-(4-ethylphenyl)-3-[4-[[4-[(4-methylphenyl)methyl]phenyl]methyl]phenyl]-2-benzofuran-1-one
SMILESCCc1ccc(C2(c3ccc(Cc4ccc(Cc5ccc(C)cc5)cc4)cc3)OC(=O)c3ccccc32)cc1
InChIInChI=1S/C37H32O2/c1-3-27-16-20-32(21-17-27)37(35-7-5-4-6-34(35)36(38)39-37)33-22-18-31(19-23-33)25-30-14-12-29(13-15-30)24-28-10-8-26(2)9-11-28/h4-23H,3,24-25H2,1-2H3
InChIKeyIBPJJIZXFOBJLX-UHFFFAOYSA-N
XLogP8.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-ethylphenyl)methyl]-4-[[4-[(4-methylphenyl)methyl]phenyl]methyl]benzene
CID 23525828
3,3-bis[4-(dibutylamino)phenyl]-2-benzofuran-1-one
CID 22292500
3,3-bis(4-phenoxyphenyl)-2-benzofuran-1-one
CID 10920180
3-(4-ethylphenyl)-3-methyl-2H-inden-1-one
CID 132519091
3,3-bis(4-methylphenyl)-2-benzofuran-1-one;9,9-bis(4-methylphenyl)fluorene;3',6'-dimethylspiro[anthracene-10,9'-xanthene]-9-one;3',6'-dimethylspiro[fluorene-9,9'-xanthene]
CID 161444479
3,3-bis(4-amino-3,5-dimethylphenyl)-2-benzofuran-1-one
CID 18624417
[4-[1-[4-(2-methylbenzoyl)oxyphenyl]-3-oxo-2-benzofuran-1-yl]phenyl] 2-methylbenzoate
CID 3272719
ethane;ethylbenzene;methane;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1,4-xylene
CID 159108053
benzylbenzene;3-[4-(dimethylamino)phenyl]-3-(2-methyl-1H-indol-3-yl)-2-benzofuran-1-one
CID 159967155
6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)-2-benzofuran-1-one
CID 20731315
3'-[(N,4-dimethylanilino)methyl]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 140885373
3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethane;methane;propane
CID 164984013

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenyl)-3-[4-[[4-[(4-methylphenyl)methyl]phenyl]methyl]phenyl]-2-benzofuran-1-one?
The IUPAC name of 3-(4-ethylphenyl)-3-[4-[[4-[(4-methylphenyl)methyl]phenyl]methyl]phenyl]-2-benzofuran-1-one (CID 164975256) is 3-(4-ethylphenyl)-3-[4-[[4-[(4-methylphenyl)methyl]phenyl]methyl]phenyl]-2-benzofuran-1-one.
What is the SMILES notation for 3-(4-ethylphenyl)-3-[4-[[4-[(4-methylphenyl)methyl]phenyl]methyl]phenyl]-2-benzofuran-1-one?
The canonical SMILES for 3-(4-ethylphenyl)-3-[4-[[4-[(4-methylphenyl)methyl]phenyl]methyl]phenyl]-2-benzofuran-1-one is CCc1ccc(C2(c3ccc(Cc4ccc(Cc5ccc(C)cc5)cc4)cc3)OC(=O)c3ccccc32)cc1.
What is the InChIKey of 3-(4-ethylphenyl)-3-[4-[[4-[(4-methylphenyl)methyl]phenyl]methyl]phenyl]-2-benzofuran-1-one?
The InChIKey is IBPJJIZXFOBJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32O2/c1-3-27-16-20-32(21-17-27)37(35-7-5-4-6-34(35)36(38)39-37)33-22-18-31(19-23-33)25-30-14-12-29(13-15-30)24-28-10-8-26(2)9-11-28/h4-23H,3,24-25H2,1-2H3.
What are the key properties of 3-(4-ethylphenyl)-3-[4-[[4-[(4-methylphenyl)methyl]phenyl]methyl]phenyl]-2-benzofuran-1-one?
3-(4-ethylphenyl)-3-[4-[[4-[(4-methylphenyl)methyl]phenyl]methyl]phenyl]-2-benzofuran-1-one has a molecular weight of 508.66 g/mol, XLogP of 8.20, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)-3-[4-[[4-[(4-methylphenyl)methyl]phenyl]methyl]phenyl]-2-benzofuran-1-one is sourced from PubChem (CID 164975256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).