3-benzoyl-9-pentylacenaphthyleno[1,2-b]pyrrol-8-one

C26H21NO2 — CID 160701546

IUPAC3-benzoyl-9-pentylacenaphthyleno[1,2-b]pyrrol-8-one
SMILESCCCCCC1=C2C(=NC1=O)c1cccc3c(C(=O)c4ccccc4)ccc2c13
InChIInChI=1S/C26H21NO2/c1-2-3-5-11-21-23-19-15-14-18(25(28)16-9-6-4-7-10-16)17-12-8-13-20(22(17)19)24(23)27-26(21)29/h4,6-10,12-15H,2-3,5,11H2,1H3
InChIKeyAQIWTGRKUDDJNL-UHFFFAOYSA-N
MW379.46 g/mol
LogP5.75
Rot. Bonds6

About 3-benzoyl-9-pentylacenaphthyleno[1,2-b]pyrrol-8-one

3-benzoyl-9-pentylacenaphthyleno[1,2-b]pyrrol-8-one (PubChem CID 160701546) has the molecular formula C26H21NO2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 3-benzoyl-9-pentylacenaphthyleno[1,2-b]pyrrol-8-one.

Molecular Properties

Compound Name3-benzoyl-9-pentylacenaphthyleno[1,2-b]pyrrol-8-one
PubChem CID160701546
Molecular FormulaC26H21NO2
Molecular Weight379.46 g/mol
Exact Mass379.16
IUPAC Name3-benzoyl-9-pentylacenaphthyleno[1,2-b]pyrrol-8-one
SMILESCCCCCC1=C2C(=NC1=O)c1cccc3c(C(=O)c4ccccc4)ccc2c13
InChIInChI=1S/C26H21NO2/c1-2-3-5-11-21-23-19-15-14-18(25(28)16-9-6-4-7-10-16)17-12-8-13-20(22(17)19)24(23)27-26(21)29/h4,6-10,12-15H,2-3,5,11H2,1H3
InChIKeyAQIWTGRKUDDJNL-UHFFFAOYSA-N
XLogP5.75
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.46
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

phenyl-(2-tridecylphenyl)methanone
CID 159151783
(3-dodecyl-2-hydroxyphenyl)-phenylmethanone
CID 91614049
8-benzoyl-4-(2,6-dimethylphenyl)imino-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-one
CID 101005281
(2-oxo-2-propylsulfanylethyl) 8-oxo-3-propylsulfanylacenaphthyleno[1,2-b]pyrrole-9-carboxylate
CID 46182947
(4-hexyl-2-hydroxyphenyl)-phenylmethanone
CID 139676906
ethyl 8-oxo-3-propan-2-ylsulfanylacenaphthyleno[1,2-b]pyrrole-9-carboxylate
CID 53259209
(2,4-dibutylphenyl)-phenylmethanone
CID 154224122
(4-methyl-2,3-dioctadecoxyphenyl)-phenylmethanone
CID 90306880
1-(6-benzoyl-3-ethyl-2-hexylphenyl)butan-1-one
CID 175136578
1-(2-benzoylphenyl)hexan-1-one
CID 158745155
(4-heptyl-2,3,5-trihydroxyphenyl)-phenylmethanone
CID 174471855
(3-benzoyl-5-hexyl-2,4-dihydroxyphenyl)-phenylmethanone
CID 516965

Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-9-pentylacenaphthyleno[1,2-b]pyrrol-8-one?
The IUPAC name of 3-benzoyl-9-pentylacenaphthyleno[1,2-b]pyrrol-8-one (CID 160701546) is 3-benzoyl-9-pentylacenaphthyleno[1,2-b]pyrrol-8-one.
What is the SMILES notation for 3-benzoyl-9-pentylacenaphthyleno[1,2-b]pyrrol-8-one?
The canonical SMILES for 3-benzoyl-9-pentylacenaphthyleno[1,2-b]pyrrol-8-one is CCCCCC1=C2C(=NC1=O)c1cccc3c(C(=O)c4ccccc4)ccc2c13.
What is the InChIKey of 3-benzoyl-9-pentylacenaphthyleno[1,2-b]pyrrol-8-one?
The InChIKey is AQIWTGRKUDDJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO2/c1-2-3-5-11-21-23-19-15-14-18(25(28)16-9-6-4-7-10-16)17-12-8-13-20(22(17)19)24(23)27-26(21)29/h4,6-10,12-15H,2-3,5,11H2,1H3.
What are the key properties of 3-benzoyl-9-pentylacenaphthyleno[1,2-b]pyrrol-8-one?
3-benzoyl-9-pentylacenaphthyleno[1,2-b]pyrrol-8-one has a molecular weight of 379.46 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-9-pentylacenaphthyleno[1,2-b]pyrrol-8-one is sourced from PubChem (CID 160701546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).