ethane;3-phenyl-3H-1-benzofuran-2-one

C20H28O2 — CID 91570069

IUPACethane;3-phenyl-3H-1-benzofuran-2-one
SMILESCC.CC.CC.O=C1Oc2ccccc2C1c1ccccc1
InChIInChI=1S/C14H10O2.3C2H6/c15-14-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)16-14;3*1-2/h1-9,13H;3*1-2H3
InChIKeyQLMWOZCETVSBCC-UHFFFAOYSA-N
MW300.44 g/mol
LogP5.82
Rot. Bonds1

About ethane;3-phenyl-3H-1-benzofuran-2-one

ethane;3-phenyl-3H-1-benzofuran-2-one (PubChem CID 91570069) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is ethane;3-phenyl-3H-1-benzofuran-2-one.

Molecular Properties

Compound Nameethane;3-phenyl-3H-1-benzofuran-2-one
PubChem CID91570069
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Nameethane;3-phenyl-3H-1-benzofuran-2-one
SMILESCC.CC.CC.O=C1Oc2ccccc2C1c1ccccc1
InChIInChI=1S/C14H10O2.3C2H6/c15-14-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)16-14;3*1-2/h1-9,13H;3*1-2H3
InChIKeyQLMWOZCETVSBCC-UHFFFAOYSA-N
XLogP5.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.44
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-(4-methylphenyl)-3H-1-benzofuran-2-one
CID 99644827
(3S)-5-methyl-3-phenyl-3H-1-benzofuran-2-one
CID 830700
6-tert-butyl-3-phenyl-3H-1-benzofuran-2-one
CID 143068570
3-(4-nitrophenyl)-3H-1-benzofuran-2-one
CID 11334299
2-methylpropane;9-phenyl-9H-xanthene
CID 158880886
ethane;3-(2-methoxyphenyl)-3H-1-benzofuran-2-one
CID 91371592
(3S)-5-chloro-3-phenyl-3H-1-benzofuran-2-one
CID 877373
5-chloro-3-phenyl-3H-1-benzofuran-2-one
CID 2876746
3,4-diamino-3,4-dihydrochromen-2-one
CID 86031829
5-methyl-3-phenylchromene-2,4-dione
CID 129303785
ethane;3-ethyl-3H-1-benzofuran-2-one
CID 91217558
3-phenyl-3H-furo[3,2-b]pyridin-2-one
CID 163201030

Frequently Asked Questions

What is the IUPAC name of ethane;3-phenyl-3H-1-benzofuran-2-one?
The IUPAC name of ethane;3-phenyl-3H-1-benzofuran-2-one (CID 91570069) is ethane;3-phenyl-3H-1-benzofuran-2-one.
What is the SMILES notation for ethane;3-phenyl-3H-1-benzofuran-2-one?
The canonical SMILES for ethane;3-phenyl-3H-1-benzofuran-2-one is CC.CC.CC.O=C1Oc2ccccc2C1c1ccccc1.
What is the InChIKey of ethane;3-phenyl-3H-1-benzofuran-2-one?
The InChIKey is QLMWOZCETVSBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O2.3C2H6/c15-14-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)16-14;3*1-2/h1-9,13H;3*1-2H3.
What are the key properties of ethane;3-phenyl-3H-1-benzofuran-2-one?
ethane;3-phenyl-3H-1-benzofuran-2-one has a molecular weight of 300.44 g/mol, XLogP of 5.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-phenyl-3H-1-benzofuran-2-one is sourced from PubChem (CID 91570069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).