3-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)propanoic acid

C18H15NO5 — CID 3121010

IUPAC3-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C(CC(=O)O)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C18H15NO5/c1-24-12-8-6-11(7-9-12)15(10-16(20)21)19-17(22)13-4-2-3-5-14(13)18(19)23/h2-9,15H,10H2,1H3,(H,20,21)
InChIKeyXNBNLIGGWMBCAA-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.51
Rot. Bonds5

About 3-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)propanoic acid

3-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)propanoic acid (PubChem CID 3121010) has the molecular formula C18H15NO5 and a molecular weight of 325.32 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)propanoic acid
PubChem CID3121010
Molecular FormulaC18H15NO5
Molecular Weight325.32 g/mol
Exact Mass325.10
IUPAC Name3-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C(CC(=O)O)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C18H15NO5/c1-24-12-8-6-11(7-9-12)15(10-16(20)21)19-17(22)13-4-2-3-5-14(13)18(19)23/h2-9,15H,10H2,1H3,(H,20,21)
InChIKeyXNBNLIGGWMBCAA-UHFFFAOYSA-N
XLogP2.51
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.51
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

(3R)-3-(1,3-dioxoisoindol-2-yl)-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 7332926
(3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid
CID 762962
(2S)-3-(1,3-dioxoisoindol-2-yl)-2-(4-methoxyphenyl)propanoic acid
CID 102005725
(3R)-3-(1,3-dioxoisoindol-2-yl)-3-(4-propan-2-yloxyphenyl)propanoate
CID 7332925
ethyl 3-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoate
CID 46253541
3-(1,3-dioxoisoindol-2-yl)-3-(2-methylphenyl)propanoic acid
CID 50877545
[4-[1-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropyl]phenyl]methyl-triphenylphosphanium
CID 23315134
3-(1,3-dioxoisoindol-2-yl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide
CID 100772662
(4-methoxyphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 8926973
2-[(1S)-1-phenylpropyl]isoindole-1,3-dione
CID 174517685
(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl) (3S)-3-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)propanoate
CID 42588560
3-(3,4-dimethoxyphenyl)-3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanoic acid
CID 152735280

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)propanoic acid?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)propanoic acid (CID 3121010) is 3-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)propanoic acid.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)propanoic acid?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)propanoic acid is COc1ccc(C(CC(=O)O)N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)propanoic acid?
The InChIKey is XNBNLIGGWMBCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO5/c1-24-12-8-6-11(7-9-12)15(10-16(20)21)19-17(22)13-4-2-3-5-14(13)18(19)23/h2-9,15H,10H2,1H3,(H,20,21).
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)propanoic acid?
3-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)propanoic acid has a molecular weight of 325.32 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 3121010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).