3-(4-cyanophenyl)-2-(3-oxo-1H-isoindol-2-yl)propanoic acid

C18H14N2O3 — CID 3384941

IUPAC3-(4-cyanophenyl)-2-(3-oxo-1H-isoindol-2-yl)propanoic acid
SMILESN#Cc1ccc(CC(C(=O)O)N2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C18H14N2O3/c19-10-13-7-5-12(6-8-13)9-16(18(22)23)20-11-14-3-1-2-4-15(14)17(20)21/h1-8,16H,9,11H2,(H,22,23)
InChIKeyPCNFQVOLAQTFOU-UHFFFAOYSA-N
MW306.32 g/mol
LogP2.21
Rot. Bonds4

About 3-(4-cyanophenyl)-2-(3-oxo-1H-isoindol-2-yl)propanoic acid

3-(4-cyanophenyl)-2-(3-oxo-1H-isoindol-2-yl)propanoic acid (PubChem CID 3384941) has the molecular formula C18H14N2O3 and a molecular weight of 306.32 g/mol. Its IUPAC name is 3-(4-cyanophenyl)-2-(3-oxo-1H-isoindol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-cyanophenyl)-2-(3-oxo-1H-isoindol-2-yl)propanoic acid
PubChem CID3384941
Molecular FormulaC18H14N2O3
Molecular Weight306.32 g/mol
Exact Mass306.10
IUPAC Name3-(4-cyanophenyl)-2-(3-oxo-1H-isoindol-2-yl)propanoic acid
SMILESN#Cc1ccc(CC(C(=O)O)N2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C18H14N2O3/c19-10-13-7-5-12(6-8-13)9-16(18(22)23)20-11-14-3-1-2-4-15(14)17(20)21/h1-8,16H,9,11H2,(H,22,23)
InChIKeyPCNFQVOLAQTFOU-UHFFFAOYSA-N
XLogP2.21
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyanophenyl)-2-(3-oxo-1H-isoindol-2-yl)propanoic acid?
The IUPAC name of 3-(4-cyanophenyl)-2-(3-oxo-1H-isoindol-2-yl)propanoic acid (CID 3384941) is 3-(4-cyanophenyl)-2-(3-oxo-1H-isoindol-2-yl)propanoic acid.
What is the SMILES notation for 3-(4-cyanophenyl)-2-(3-oxo-1H-isoindol-2-yl)propanoic acid?
The canonical SMILES for 3-(4-cyanophenyl)-2-(3-oxo-1H-isoindol-2-yl)propanoic acid is N#Cc1ccc(CC(C(=O)O)N2Cc3ccccc3C2=O)cc1.
What is the InChIKey of 3-(4-cyanophenyl)-2-(3-oxo-1H-isoindol-2-yl)propanoic acid?
The InChIKey is PCNFQVOLAQTFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O3/c19-10-13-7-5-12(6-8-13)9-16(18(22)23)20-11-14-3-1-2-4-15(14)17(20)21/h1-8,16H,9,11H2,(H,22,23).
What are the key properties of 3-(4-cyanophenyl)-2-(3-oxo-1H-isoindol-2-yl)propanoic acid?
3-(4-cyanophenyl)-2-(3-oxo-1H-isoindol-2-yl)propanoic acid has a molecular weight of 306.32 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyanophenyl)-2-(3-oxo-1H-isoindol-2-yl)propanoic acid is sourced from PubChem (CID 3384941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).