2-hydroxy-1,2-diphenylethanone;3-(2-methylpropyl)-3H-2-benzofuran-1-one

C26H26O4 — CID 158971370

IUPAC2-hydroxy-1,2-diphenylethanone;3-(2-methylpropyl)-3H-2-benzofuran-1-one
SMILESCC(C)CC1OC(=O)c2ccccc21.O=C(c1ccccc1)C(O)c1ccccc1
InChIInChI=1S/C14H12O2.C12H14O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;1-8(2)7-11-9-5-3-4-6-10(9)12(13)14-11/h1-10,13,15H;3-6,8,11H,7H2,1-2H3
InChIKeyJNWBKKMIAPXVMR-UHFFFAOYSA-N
MW402.49 g/mol
LogP5.55
Rot. Bonds5

About 2-hydroxy-1,2-diphenylethanone;3-(2-methylpropyl)-3H-2-benzofuran-1-one

2-hydroxy-1,2-diphenylethanone;3-(2-methylpropyl)-3H-2-benzofuran-1-one (PubChem CID 158971370) has the molecular formula C26H26O4 and a molecular weight of 402.49 g/mol. Its IUPAC name is 2-hydroxy-1,2-diphenylethanone;3-(2-methylpropyl)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name2-hydroxy-1,2-diphenylethanone;3-(2-methylpropyl)-3H-2-benzofuran-1-one
PubChem CID158971370
Molecular FormulaC26H26O4
Molecular Weight402.49 g/mol
Exact Mass402.18
IUPAC Name2-hydroxy-1,2-diphenylethanone;3-(2-methylpropyl)-3H-2-benzofuran-1-one
SMILESCC(C)CC1OC(=O)c2ccccc21.O=C(c1ccccc1)C(O)c1ccccc1
InChIInChI=1S/C14H12O2.C12H14O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;1-8(2)7-11-9-5-3-4-6-10(9)12(13)14-11/h1-10,13,15H;3-6,8,11H,7H2,1-2H3
InChIKeyJNWBKKMIAPXVMR-UHFFFAOYSA-N
XLogP5.55
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-chloro-2-phenylethyl)-3H-2-benzofuran-1-one
CID 15255317
2-hydroxy-1,2-diphenylethanone
CID 159399559
acetaldehyde;2-hydroxy-1,2-diphenylethanone;(2S)-2-hydroxy-1,2-diphenylethanone;(2R)-2-hydroxy-1-phenylpropan-1-one;methane
CID 159381131
2-hydroxy-1,2-diphenylethanone;propanoic acid
CID 159329247
formaldehyde;bis(2-hydroxy-1,2-diphenylethanone)
CID 174440021
deuterium monohydride;2-hydroxy-1,2-diphenylethanone
CID 158356694
2-hydroxy-1-phenyl-2-(4-propan-2-ylphenyl)ethanone
CID 23513084
ethoxyethane;fluoren-9-one;tris(2-hydroxy-1,2-diphenylethanone);methoxymethane
CID 174800986
2-hydroxy-1,2-diphenylethanone;1-phenylpropan-1-one
CID 174848942
2-hydroxy-1,2-diphenylethanone;prop-2-enoic acid
CID 57368066
2-(3-oxo-1H-2-benzofuran-1-yl)-1-phenylbutane-1,3-dione
CID 10756184
2-hydroxy-1,2-diphenylethanone;silyloxysilane
CID 173133276

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1,2-diphenylethanone;3-(2-methylpropyl)-3H-2-benzofuran-1-one?
The IUPAC name of 2-hydroxy-1,2-diphenylethanone;3-(2-methylpropyl)-3H-2-benzofuran-1-one (CID 158971370) is 2-hydroxy-1,2-diphenylethanone;3-(2-methylpropyl)-3H-2-benzofuran-1-one.
What is the SMILES notation for 2-hydroxy-1,2-diphenylethanone;3-(2-methylpropyl)-3H-2-benzofuran-1-one?
The canonical SMILES for 2-hydroxy-1,2-diphenylethanone;3-(2-methylpropyl)-3H-2-benzofuran-1-one is CC(C)CC1OC(=O)c2ccccc21.O=C(c1ccccc1)C(O)c1ccccc1.
What is the InChIKey of 2-hydroxy-1,2-diphenylethanone;3-(2-methylpropyl)-3H-2-benzofuran-1-one?
The InChIKey is JNWBKKMIAPXVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O2.C12H14O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;1-8(2)7-11-9-5-3-4-6-10(9)12(13)14-11/h1-10,13,15H;3-6,8,11H,7H2,1-2H3.
What are the key properties of 2-hydroxy-1,2-diphenylethanone;3-(2-methylpropyl)-3H-2-benzofuran-1-one?
2-hydroxy-1,2-diphenylethanone;3-(2-methylpropyl)-3H-2-benzofuran-1-one has a molecular weight of 402.49 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1,2-diphenylethanone;3-(2-methylpropyl)-3H-2-benzofuran-1-one is sourced from PubChem (CID 158971370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).