4-[4-[4-(1,3-dioxoisoindol-2-yl)-2-methylbutyl]phenyl]-4-oxobutanoic acid

C23H23NO5 — CID 18977141

IUPAC4-[4-[4-(1,3-dioxoisoindol-2-yl)-2-methylbutyl]phenyl]-4-oxobutanoic acid
SMILESCC(CCN1C(=O)c2ccccc2C1=O)Cc1ccc(C(=O)CCC(=O)O)cc1
InChIInChI=1S/C23H23NO5/c1-15(12-13-24-22(28)18-4-2-3-5-19(18)23(24)29)14-16-6-8-17(9-7-16)20(25)10-11-21(26)27/h2-9,15H,10-14H2,1H3,(H,26,27)
InChIKeyXWNSDZPPORLJQQ-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.60
Rot. Bonds9

About 4-[4-[4-(1,3-dioxoisoindol-2-yl)-2-methylbutyl]phenyl]-4-oxobutanoic acid

4-[4-[4-(1,3-dioxoisoindol-2-yl)-2-methylbutyl]phenyl]-4-oxobutanoic acid (PubChem CID 18977141) has the molecular formula C23H23NO5 and a molecular weight of 393.44 g/mol. Its IUPAC name is 4-[4-[4-(1,3-dioxoisoindol-2-yl)-2-methylbutyl]phenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[4-(1,3-dioxoisoindol-2-yl)-2-methylbutyl]phenyl]-4-oxobutanoic acid
PubChem CID18977141
Molecular FormulaC23H23NO5
Molecular Weight393.44 g/mol
Exact Mass393.16
IUPAC Name4-[4-[4-(1,3-dioxoisoindol-2-yl)-2-methylbutyl]phenyl]-4-oxobutanoic acid
SMILESCC(CCN1C(=O)c2ccccc2C1=O)Cc1ccc(C(=O)CCC(=O)O)cc1
InChIInChI=1S/C23H23NO5/c1-15(12-13-24-22(28)18-4-2-3-5-19(18)23(24)29)14-16-6-8-17(9-7-16)20(25)10-11-21(26)27/h2-9,15H,10-14H2,1H3,(H,26,27)
InChIKeyXWNSDZPPORLJQQ-UHFFFAOYSA-N
XLogP3.60
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(1,3-dioxoisoindol-2-yl)butan-2-ylamino]methyl]benzoic acid
CID 122036124
(4S)-4-methyl-5-phenylpentanoic acid
CID 6995676
2-[3-(4-bromophenyl)-3-oxopropyl]isoindole-1,3-dione
CID 59446740
2-[(3R)-3-methyl-4-oxopentyl]isoindole-1,3-dione
CID 821234
2-[(3R,4S)-3-hydroxy-4-methyl-5-oxohexyl]isoindole-1,3-dione
CID 59923990
6-(1,3-dioxoisoindol-2-yl)hexanoic acid;manganese
CID 174657326
2-(7-hydroxy-3,7-dimethyloctyl)isoindole-1,3-dione
CID 132513364
2-[11-[4-[4-[11-(1,3-dioxoisoindol-2-yl)undecanoyl]phenoxy]phenyl]-11-oxoundecyl]isoindole-1,3-dione
CID 100984995
2-[3-(1,3-dioxoisoindol-2-yl)propanoyl-propan-2-ylamino]acetic acid
CID 119197989
2-[3-[4-(2-bromoacetyl)phenyl]propyl]isoindole-1,3-dione
CID 88955130
N-[(2S)-1-(4-chlorophenyl)propan-2-yl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 51949788
3-(1,3-dioxoisoindol-2-yl)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 51571611

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(1,3-dioxoisoindol-2-yl)-2-methylbutyl]phenyl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[4-(1,3-dioxoisoindol-2-yl)-2-methylbutyl]phenyl]-4-oxobutanoic acid (CID 18977141) is 4-[4-[4-(1,3-dioxoisoindol-2-yl)-2-methylbutyl]phenyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[4-(1,3-dioxoisoindol-2-yl)-2-methylbutyl]phenyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[4-(1,3-dioxoisoindol-2-yl)-2-methylbutyl]phenyl]-4-oxobutanoic acid is CC(CCN1C(=O)c2ccccc2C1=O)Cc1ccc(C(=O)CCC(=O)O)cc1.
What is the InChIKey of 4-[4-[4-(1,3-dioxoisoindol-2-yl)-2-methylbutyl]phenyl]-4-oxobutanoic acid?
The InChIKey is XWNSDZPPORLJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO5/c1-15(12-13-24-22(28)18-4-2-3-5-19(18)23(24)29)14-16-6-8-17(9-7-16)20(25)10-11-21(26)27/h2-9,15H,10-14H2,1H3,(H,26,27).
What are the key properties of 4-[4-[4-(1,3-dioxoisoindol-2-yl)-2-methylbutyl]phenyl]-4-oxobutanoic acid?
4-[4-[4-(1,3-dioxoisoindol-2-yl)-2-methylbutyl]phenyl]-4-oxobutanoic acid has a molecular weight of 393.44 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(1,3-dioxoisoindol-2-yl)-2-methylbutyl]phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 18977141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).