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

C17H12ClNO4 — CID 45153574

IUPAC3-(4-chlorophenyl)-3-(1,3-dioxoisoindol-2-yl)propanoic acid
SMILESO=C(O)CC(c1ccc(Cl)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H12ClNO4/c18-11-7-5-10(6-8-11)14(9-15(20)21)19-16(22)12-3-1-2-4-13(12)17(19)23/h1-8,14H,9H2,(H,20,21)
InChIKeyRGHBAEKDVQNGEC-UHFFFAOYSA-N
MW329.74 g/mol
LogP3.15
Rot. Bonds4

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

3-(4-chlorophenyl)-3-(1,3-dioxoisoindol-2-yl)propanoic acid (PubChem CID 45153574) has the molecular formula C17H12ClNO4 and a molecular weight of 329.74 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-(1,3-dioxoisoindol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3-(1,3-dioxoisoindol-2-yl)propanoic acid
PubChem CID45153574
Molecular FormulaC17H12ClNO4
Molecular Weight329.74 g/mol
Exact Mass329.05
IUPAC Name3-(4-chlorophenyl)-3-(1,3-dioxoisoindol-2-yl)propanoic acid
SMILESO=C(O)CC(c1ccc(Cl)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H12ClNO4/c18-11-7-5-10(6-8-11)14(9-15(20)21)19-16(22)12-3-1-2-4-13(12)17(19)23/h1-8,14H,9H2,(H,20,21)
InChIKeyRGHBAEKDVQNGEC-UHFFFAOYSA-N
XLogP3.15
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.74
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-3-(1,3-dioxoisoindol-2-yl)propanoic acid?
The IUPAC name of 3-(4-chlorophenyl)-3-(1,3-dioxoisoindol-2-yl)propanoic acid (CID 45153574) is 3-(4-chlorophenyl)-3-(1,3-dioxoisoindol-2-yl)propanoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-3-(1,3-dioxoisoindol-2-yl)propanoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-3-(1,3-dioxoisoindol-2-yl)propanoic acid is O=C(O)CC(c1ccc(Cl)cc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 3-(4-chlorophenyl)-3-(1,3-dioxoisoindol-2-yl)propanoic acid?
The InChIKey is RGHBAEKDVQNGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO4/c18-11-7-5-10(6-8-11)14(9-15(20)21)19-16(22)12-3-1-2-4-13(12)17(19)23/h1-8,14H,9H2,(H,20,21).
What are the key properties of 3-(4-chlorophenyl)-3-(1,3-dioxoisoindol-2-yl)propanoic acid?
3-(4-chlorophenyl)-3-(1,3-dioxoisoindol-2-yl)propanoic acid has a molecular weight of 329.74 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-3-(1,3-dioxoisoindol-2-yl)propanoic acid is sourced from PubChem (CID 45153574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).