4-[(2-butyl-2-cyclopentyl-6,7-difluoro-1-oxo-3H-inden-5-yl)oxy]butanal

C22H28F2O3 — CID 155741407

IUPAC4-[(2-butyl-2-cyclopentyl-6,7-difluoro-1-oxo-3H-inden-5-yl)oxy]butanal
SMILESCCCCC1(C2CCCC2)Cc2cc(OCCCC=O)c(F)c(F)c2C1=O
InChIInChI=1S/C22H28F2O3/c1-2-3-10-22(16-8-4-5-9-16)14-15-13-17(27-12-7-6-11-25)19(23)20(24)18(15)21(22)26/h11,13,16H,2-10,12,14H2,1H3
InChIKeyZANBHWJDQYCIBW-UHFFFAOYSA-N
MW378.46 g/mol
LogP5.43
Rot. Bonds9

About 4-[(2-butyl-2-cyclopentyl-6,7-difluoro-1-oxo-3H-inden-5-yl)oxy]butanal

4-[(2-butyl-2-cyclopentyl-6,7-difluoro-1-oxo-3H-inden-5-yl)oxy]butanal (PubChem CID 155741407) has the molecular formula C22H28F2O3 and a molecular weight of 378.46 g/mol. Its IUPAC name is 4-[(2-butyl-2-cyclopentyl-6,7-difluoro-1-oxo-3H-inden-5-yl)oxy]butanal.

Molecular Properties

Compound Name4-[(2-butyl-2-cyclopentyl-6,7-difluoro-1-oxo-3H-inden-5-yl)oxy]butanal
PubChem CID155741407
Molecular FormulaC22H28F2O3
Molecular Weight378.46 g/mol
Exact Mass378.20
IUPAC Name4-[(2-butyl-2-cyclopentyl-6,7-difluoro-1-oxo-3H-inden-5-yl)oxy]butanal
SMILESCCCCC1(C2CCCC2)Cc2cc(OCCCC=O)c(F)c(F)c2C1=O
InChIInChI=1S/C22H28F2O3/c1-2-3-10-22(16-8-4-5-9-16)14-15-13-17(27-12-7-6-11-25)19(23)20(24)18(15)21(22)26/h11,13,16H,2-10,12,14H2,1H3
InChIKeyZANBHWJDQYCIBW-UHFFFAOYSA-N
XLogP5.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.46
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]octanal
CID 155741408
2-butyl-6,7-dichloro-2-cyclopentyl-5-[3-(dimethylamino)propoxy]-3H-inden-1-one;hydrochloride
CID 167618327
6-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]hexanoic acid
CID 155391255
4-[(2-butyl-2-cyclopentyl-6,7-difluoro-1-hydroxy-1,3-dihydroinden-5-yl)oxy]butanoic acid
CID 155412045
4-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxymethyl]benzonitrile
CID 69251918
1-(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)-3-hydroxypyrrole-2,5-dione
CID 70429774
4-(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)-4-hydroxybutanoic acid
CID 90775773
4-[(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)oxy]butanenitrile
CID 14302201
2-butoxy-3,4,5-trifluoro-6-propyl-9H-fluorene
CID 69416127
1-cyclohexyl-1-pentylcyclohexane;2,3-difluoro-4-octoxybenzoic acid
CID 67843593
7-chloro-2-cyclopentyl-2,6-diethoxy-3H-inden-1-one
CID 57295171
6a-prop-2-enyl-2,3,3a,4,5,6-hexahydro-1H-pentalene;octanal
CID 87746163

Frequently Asked Questions

What is the IUPAC name of 4-[(2-butyl-2-cyclopentyl-6,7-difluoro-1-oxo-3H-inden-5-yl)oxy]butanal?
The IUPAC name of 4-[(2-butyl-2-cyclopentyl-6,7-difluoro-1-oxo-3H-inden-5-yl)oxy]butanal (CID 155741407) is 4-[(2-butyl-2-cyclopentyl-6,7-difluoro-1-oxo-3H-inden-5-yl)oxy]butanal.
What is the SMILES notation for 4-[(2-butyl-2-cyclopentyl-6,7-difluoro-1-oxo-3H-inden-5-yl)oxy]butanal?
The canonical SMILES for 4-[(2-butyl-2-cyclopentyl-6,7-difluoro-1-oxo-3H-inden-5-yl)oxy]butanal is CCCCC1(C2CCCC2)Cc2cc(OCCCC=O)c(F)c(F)c2C1=O.
What is the InChIKey of 4-[(2-butyl-2-cyclopentyl-6,7-difluoro-1-oxo-3H-inden-5-yl)oxy]butanal?
The InChIKey is ZANBHWJDQYCIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2O3/c1-2-3-10-22(16-8-4-5-9-16)14-15-13-17(27-12-7-6-11-25)19(23)20(24)18(15)21(22)26/h11,13,16H,2-10,12,14H2,1H3.
What are the key properties of 4-[(2-butyl-2-cyclopentyl-6,7-difluoro-1-oxo-3H-inden-5-yl)oxy]butanal?
4-[(2-butyl-2-cyclopentyl-6,7-difluoro-1-oxo-3H-inden-5-yl)oxy]butanal has a molecular weight of 378.46 g/mol, XLogP of 5.43, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-butyl-2-cyclopentyl-6,7-difluoro-1-oxo-3H-inden-5-yl)oxy]butanal is sourced from PubChem (CID 155741407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).