3-nonyl-3-phenyl-1-benzofuran-2-one

C23H28O2 — CID 23503882

IUPAC3-nonyl-3-phenyl-1-benzofuran-2-one
SMILESCCCCCCCCCC1(c2ccccc2)C(=O)Oc2ccccc21
InChIInChI=1S/C23H28O2/c1-2-3-4-5-6-7-13-18-23(19-14-9-8-10-15-19)20-16-11-12-17-21(20)25-22(23)24/h8-12,14-17H,2-7,13,18H2,1H3
InChIKeyKPFWYMLGQBRXAP-UHFFFAOYSA-N
MW336.48 g/mol
LogP6.03
Rot. Bonds9

About 3-nonyl-3-phenyl-1-benzofuran-2-one

3-nonyl-3-phenyl-1-benzofuran-2-one (PubChem CID 23503882) has the molecular formula C23H28O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is 3-nonyl-3-phenyl-1-benzofuran-2-one.

Molecular Properties

Compound Name3-nonyl-3-phenyl-1-benzofuran-2-one
PubChem CID23503882
Molecular FormulaC23H28O2
Molecular Weight336.48 g/mol
Exact Mass336.21
IUPAC Name3-nonyl-3-phenyl-1-benzofuran-2-one
SMILESCCCCCCCCCC1(c2ccccc2)C(=O)Oc2ccccc21
InChIInChI=1S/C23H28O2/c1-2-3-4-5-6-7-13-18-23(19-14-9-8-10-15-19)20-16-11-12-17-21(20)25-22(23)24/h8-12,14-17H,2-7,13,18H2,1H3
InChIKeyKPFWYMLGQBRXAP-UHFFFAOYSA-N
XLogP6.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.48
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[2-(diethylamino)ethyl]-3-phenyl-1-benzofuran-2-one
CID 66584151
3-[2-(diethylamino)ethyl]-3-phenyl-1-benzofuran-2-one;hydrochloride
CID 70683055
3-(3-morpholin-4-ylpropyl)-3-phenyl-1-benzofuran-2-one;hydrochloride
CID 138400585
(3S)-3-[(2-methylphenyl)methyl]-3-phenyl-1-benzofuran-2-one
CID 162398251
(9-hexylxanthen-9-yl)methanol
CID 59778269
3-(2-morpholin-4-ylethyl)-3-phenyl-1-benzofuran-2-one;hydrochloride
CID 138400584
2-[(2-oxo-3-phenyl-1-benzofuran-3-yl)methyl]isoindole-1,3-dione
CID 517851
(3R,4Z)-3-butyl-3-phenyl-4-(1-phenylpentylidene)oxetan-2-one
CID 50900992
4-methyl-4-pentyl-3H-chromen-2-one
CID 13229905
(3R)-3-[(3S)-2-oxo-3-phenyl-1-benzofuran-3-yl]-3-phenyl-1-benzofuran-2-one
CID 101368746
2,7-dichloro-9-hexyl-9-phenylfluorene
CID 59711127
2-heptyl-2-phenyl-4H-chromen-3-one
CID 174261213

Frequently Asked Questions

What is the IUPAC name of 3-nonyl-3-phenyl-1-benzofuran-2-one?
The IUPAC name of 3-nonyl-3-phenyl-1-benzofuran-2-one (CID 23503882) is 3-nonyl-3-phenyl-1-benzofuran-2-one.
What is the SMILES notation for 3-nonyl-3-phenyl-1-benzofuran-2-one?
The canonical SMILES for 3-nonyl-3-phenyl-1-benzofuran-2-one is CCCCCCCCCC1(c2ccccc2)C(=O)Oc2ccccc21.
What is the InChIKey of 3-nonyl-3-phenyl-1-benzofuran-2-one?
The InChIKey is KPFWYMLGQBRXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O2/c1-2-3-4-5-6-7-13-18-23(19-14-9-8-10-15-19)20-16-11-12-17-21(20)25-22(23)24/h8-12,14-17H,2-7,13,18H2,1H3.
What are the key properties of 3-nonyl-3-phenyl-1-benzofuran-2-one?
3-nonyl-3-phenyl-1-benzofuran-2-one has a molecular weight of 336.48 g/mol, XLogP of 6.03, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nonyl-3-phenyl-1-benzofuran-2-one is sourced from PubChem (CID 23503882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).