3-pentyl-3-(1H-pyrrol-3-yl)-2-benzofuran-1-one

C17H19NO2 — CID 70566259

IUPAC3-pentyl-3-(1H-pyrrol-3-yl)-2-benzofuran-1-one
SMILESCCCCCC1(c2cc[nH]c2)OC(=O)c2ccccc21
InChIInChI=1S/C17H19NO2/c1-2-3-6-10-17(13-9-11-18-12-13)15-8-5-4-7-14(15)16(19)20-17/h4-5,7-9,11-12,18H,2-3,6,10H2,1H3
InChIKeyRJJCZXUUTSGFDM-UHFFFAOYSA-N
MW269.34 g/mol
LogP4.01
Rot. Bonds5

About 3-pentyl-3-(1H-pyrrol-3-yl)-2-benzofuran-1-one

3-pentyl-3-(1H-pyrrol-3-yl)-2-benzofuran-1-one (PubChem CID 70566259) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 3-pentyl-3-(1H-pyrrol-3-yl)-2-benzofuran-1-one.

Molecular Properties

Compound Name3-pentyl-3-(1H-pyrrol-3-yl)-2-benzofuran-1-one
PubChem CID70566259
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name3-pentyl-3-(1H-pyrrol-3-yl)-2-benzofuran-1-one
SMILESCCCCCC1(c2cc[nH]c2)OC(=O)c2ccccc21
InChIInChI=1S/C17H19NO2/c1-2-3-6-10-17(13-9-11-18-12-13)15-8-5-4-7-14(15)16(19)20-17/h4-5,7-9,11-12,18H,2-3,6,10H2,1H3
InChIKeyRJJCZXUUTSGFDM-UHFFFAOYSA-N
XLogP4.01
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-decyl-3-methyl-2-benzofuran-1-one
CID 139663911
3-(2-aminoethyl)-3-phenyl-2-benzofuran-1-one
CID 24971517
3-amino-3-propyl-2-benzofuran-1-one
CID 70621686
1-butyl-3-butylidene-1-phenyl-2-benzofuran
CID 75584726
(3Z)-1-butyl-3-butylidene-1-phenyl-2-benzofuran
CID 50930716
4,4-dipentyl-1H-3,1-benzoxazin-2-one
CID 70402861
9,9-didecylfluorene
CID 5135289
9,9-di(docosyl)fluorene
CID 22568526
3,3-bis[4-(dibutylamino)phenyl]-2-benzofuran-1-one
CID 22292500
3-hydroxy-3-octyl-1H-indol-2-one
CID 83036797
3-fluoro-3-heptyl-1H-quinoline-2,4-dione
CID 2784364
3-(nitromethyl)-3-phenyl-2-benzofuran-1-one
CID 177465354

Frequently Asked Questions

What is the IUPAC name of 3-pentyl-3-(1H-pyrrol-3-yl)-2-benzofuran-1-one?
The IUPAC name of 3-pentyl-3-(1H-pyrrol-3-yl)-2-benzofuran-1-one (CID 70566259) is 3-pentyl-3-(1H-pyrrol-3-yl)-2-benzofuran-1-one.
What is the SMILES notation for 3-pentyl-3-(1H-pyrrol-3-yl)-2-benzofuran-1-one?
The canonical SMILES for 3-pentyl-3-(1H-pyrrol-3-yl)-2-benzofuran-1-one is CCCCCC1(c2cc[nH]c2)OC(=O)c2ccccc21.
What is the InChIKey of 3-pentyl-3-(1H-pyrrol-3-yl)-2-benzofuran-1-one?
The InChIKey is RJJCZXUUTSGFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-2-3-6-10-17(13-9-11-18-12-13)15-8-5-4-7-14(15)16(19)20-17/h4-5,7-9,11-12,18H,2-3,6,10H2,1H3.
What are the key properties of 3-pentyl-3-(1H-pyrrol-3-yl)-2-benzofuran-1-one?
3-pentyl-3-(1H-pyrrol-3-yl)-2-benzofuran-1-one has a molecular weight of 269.34 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyl-3-(1H-pyrrol-3-yl)-2-benzofuran-1-one is sourced from PubChem (CID 70566259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).