3-(2-nonylphenyl)-3H-1-benzofuran-2-one

C23H28O2 — CID 54113873

IUPAC3-(2-nonylphenyl)-3H-1-benzofuran-2-one
SMILESCCCCCCCCCc1ccccc1C1C(=O)Oc2ccccc21
InChIInChI=1S/C23H28O2/c1-2-3-4-5-6-7-8-13-18-14-9-10-15-19(18)22-20-16-11-12-17-21(20)25-23(22)24/h9-12,14-17,22H,2-8,13H2,1H3
InChIKeyNIYXKKYBYBKUTM-UHFFFAOYSA-N
MW336.48 g/mol
LogP6.03
Rot. Bonds9

About 3-(2-nonylphenyl)-3H-1-benzofuran-2-one

3-(2-nonylphenyl)-3H-1-benzofuran-2-one (PubChem CID 54113873) has the molecular formula C23H28O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is 3-(2-nonylphenyl)-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name3-(2-nonylphenyl)-3H-1-benzofuran-2-one
PubChem CID54113873
Molecular FormulaC23H28O2
Molecular Weight336.48 g/mol
Exact Mass336.21
IUPAC Name3-(2-nonylphenyl)-3H-1-benzofuran-2-one
SMILESCCCCCCCCCc1ccccc1C1C(=O)Oc2ccccc21
InChIInChI=1S/C23H28O2/c1-2-3-4-5-6-7-8-13-18-14-9-10-15-19(18)22-20-16-11-12-17-21(20)25-23(22)24/h9-12,14-17,22H,2-8,13H2,1H3
InChIKeyNIYXKKYBYBKUTM-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

1-cyclopropyl-2-hexylbenzene
CID 172995295
ethane;3-(2-methoxyphenyl)-3H-1-benzofuran-2-one
CID 91371592
1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1,2-di(undecyl)benzene
CID 3019479
1-ethyl-2-henicosylbenzene
CID 141174443
ethane;3-phenyl-3H-1-benzofuran-2-one
CID 91570069
1,2-dihexylbenzene;hydrate
CID 172833093
1-cyclohexyl-2-heptylbenzene
CID 154399814
dicesium;2-(2-nonylphenyl)oxirane;sulfate
CID 173298779

Frequently Asked Questions

What is the IUPAC name of 3-(2-nonylphenyl)-3H-1-benzofuran-2-one?
The IUPAC name of 3-(2-nonylphenyl)-3H-1-benzofuran-2-one (CID 54113873) is 3-(2-nonylphenyl)-3H-1-benzofuran-2-one.
What is the SMILES notation for 3-(2-nonylphenyl)-3H-1-benzofuran-2-one?
The canonical SMILES for 3-(2-nonylphenyl)-3H-1-benzofuran-2-one is CCCCCCCCCc1ccccc1C1C(=O)Oc2ccccc21.
What is the InChIKey of 3-(2-nonylphenyl)-3H-1-benzofuran-2-one?
The InChIKey is NIYXKKYBYBKUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O2/c1-2-3-4-5-6-7-8-13-18-14-9-10-15-19(18)22-20-16-11-12-17-21(20)25-23(22)24/h9-12,14-17,22H,2-8,13H2,1H3.
What are the key properties of 3-(2-nonylphenyl)-3H-1-benzofuran-2-one?
3-(2-nonylphenyl)-3H-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-(2-nonylphenyl)-3H-1-benzofuran-2-one is sourced from PubChem (CID 54113873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).