ethane;4-(1-methyl-3-oxo-1-phenylisoindol-2-yl)butanal

C21H25NO2 — CID 143194298

IUPACethane;4-(1-methyl-3-oxo-1-phenylisoindol-2-yl)butanal
SMILESCC.CC1(c2ccccc2)c2ccccc2C(=O)N1CCCC=O
InChIInChI=1S/C19H19NO2.C2H6/c1-19(15-9-3-2-4-10-15)17-12-6-5-11-16(17)18(22)20(19)13-7-8-14-21;1-2/h2-6,9-12,14H,7-8,13H2,1H3;1-2H3
InChIKeyNPZPLEUZBQYVJL-UHFFFAOYSA-N
MW323.44 g/mol
LogP4.41
Rot. Bonds5

About ethane;4-(1-methyl-3-oxo-1-phenylisoindol-2-yl)butanal

ethane;4-(1-methyl-3-oxo-1-phenylisoindol-2-yl)butanal (PubChem CID 143194298) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is ethane;4-(1-methyl-3-oxo-1-phenylisoindol-2-yl)butanal.

Molecular Properties

Compound Nameethane;4-(1-methyl-3-oxo-1-phenylisoindol-2-yl)butanal
PubChem CID143194298
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Nameethane;4-(1-methyl-3-oxo-1-phenylisoindol-2-yl)butanal
SMILESCC.CC1(c2ccccc2)c2ccccc2C(=O)N1CCCC=O
InChIInChI=1S/C19H19NO2.C2H6/c1-19(15-9-3-2-4-10-15)17-12-6-5-11-16(17)18(22)20(19)13-7-8-14-21;1-2/h2-6,9-12,14H,7-8,13H2,1H3;1-2H3
InChIKeyNPZPLEUZBQYVJL-UHFFFAOYSA-N
XLogP4.41
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

4-(1,3-dioxoisoindol-2-yl)butanal;ethane
CID 145335589
2-butyl-3-hydroxy-3-phenylisoindol-1-one
CID 4086644
3-methyl-2-pent-4-enyl-3-prop-2-enylisoindol-1-one
CID 100935741
2-(3-bromopropyl)-3-hydroxy-3-phenylisoindol-1-one
CID 14592326
3-(4-chlorophenyl)-3-methyl-2-[(4-methylphenyl)methyl]isoindol-1-one
CID 134463019
3-(4-chlorophenyl)-2-[(4-iodophenyl)methyl]-3-methylisoindol-1-one
CID 134463058
2-ethyl-3-(ethylamino)-3-phenylisoindol-1-one
CID 170908629
(3S)-3-hydroxy-3-phenyl-2-(trimethylsilylmethyl)isoindol-1-one
CID 124628887
3,3-bis(hydroxymethyl)-2-methylisoindol-1-one;ethane
CID 90770318
(3R)-3-hydroxy-2-methyl-3-phenylisoindol-1-one
CID 848840
2-[2-[2-(4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethylamino]ethyl]-4,4-dimethylisoquinoline-1,3-dione
CID 21428619
2-benzyl-3-[(4-butylphenyl)methoxy]-3-phenylisoindol-1-one
CID 70329811

Frequently Asked Questions

What is the IUPAC name of ethane;4-(1-methyl-3-oxo-1-phenylisoindol-2-yl)butanal?
The IUPAC name of ethane;4-(1-methyl-3-oxo-1-phenylisoindol-2-yl)butanal (CID 143194298) is ethane;4-(1-methyl-3-oxo-1-phenylisoindol-2-yl)butanal.
What is the SMILES notation for ethane;4-(1-methyl-3-oxo-1-phenylisoindol-2-yl)butanal?
The canonical SMILES for ethane;4-(1-methyl-3-oxo-1-phenylisoindol-2-yl)butanal is CC.CC1(c2ccccc2)c2ccccc2C(=O)N1CCCC=O.
What is the InChIKey of ethane;4-(1-methyl-3-oxo-1-phenylisoindol-2-yl)butanal?
The InChIKey is NPZPLEUZBQYVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2.C2H6/c1-19(15-9-3-2-4-10-15)17-12-6-5-11-16(17)18(22)20(19)13-7-8-14-21;1-2/h2-6,9-12,14H,7-8,13H2,1H3;1-2H3.
What are the key properties of ethane;4-(1-methyl-3-oxo-1-phenylisoindol-2-yl)butanal?
ethane;4-(1-methyl-3-oxo-1-phenylisoindol-2-yl)butanal has a molecular weight of 323.44 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(1-methyl-3-oxo-1-phenylisoindol-2-yl)butanal is sourced from PubChem (CID 143194298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).