(2R)-2-(1,3-dioxoisoindol-2-yl)-3-(2-formylphenyl)propanoic acid

C18H13NO5 — CID 101249353

IUPAC(2R)-2-(1,3-dioxoisoindol-2-yl)-3-(2-formylphenyl)propanoic acid
SMILESO=Cc1ccccc1C[C@H](C(=O)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H13NO5/c20-10-12-6-2-1-5-11(12)9-15(18(23)24)19-16(21)13-7-3-4-8-14(13)17(19)22/h1-8,10,15H,9H2,(H,23,24)/t15-/m1/s1
InChIKeyFSTMVGCXDMPDKD-OAHLLOKOSA-N
MW323.30 g/mol
LogP1.79
Rot. Bonds5

About (2R)-2-(1,3-dioxoisoindol-2-yl)-3-(2-formylphenyl)propanoic acid

(2R)-2-(1,3-dioxoisoindol-2-yl)-3-(2-formylphenyl)propanoic acid (PubChem CID 101249353) has the molecular formula C18H13NO5 and a molecular weight of 323.30 g/mol. Its IUPAC name is (2R)-2-(1,3-dioxoisoindol-2-yl)-3-(2-formylphenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(1,3-dioxoisoindol-2-yl)-3-(2-formylphenyl)propanoic acid
PubChem CID101249353
Molecular FormulaC18H13NO5
Molecular Weight323.30 g/mol
Exact Mass323.08
IUPAC Name(2R)-2-(1,3-dioxoisoindol-2-yl)-3-(2-formylphenyl)propanoic acid
SMILESO=Cc1ccccc1C[C@H](C(=O)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H13NO5/c20-10-12-6-2-1-5-11(12)9-15(18(23)24)19-16(21)13-7-3-4-8-14(13)17(19)22/h1-8,10,15H,9H2,(H,23,24)/t15-/m1/s1
InChIKeyFSTMVGCXDMPDKD-OAHLLOKOSA-N
XLogP1.79
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-dioxoisoindol-2-yl)-3-(2-formylphenyl)propanoic acid?
The IUPAC name of (2R)-2-(1,3-dioxoisoindol-2-yl)-3-(2-formylphenyl)propanoic acid (CID 101249353) is (2R)-2-(1,3-dioxoisoindol-2-yl)-3-(2-formylphenyl)propanoic acid.
What is the SMILES notation for (2R)-2-(1,3-dioxoisoindol-2-yl)-3-(2-formylphenyl)propanoic acid?
The canonical SMILES for (2R)-2-(1,3-dioxoisoindol-2-yl)-3-(2-formylphenyl)propanoic acid is O=Cc1ccccc1C[C@H](C(=O)O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2R)-2-(1,3-dioxoisoindol-2-yl)-3-(2-formylphenyl)propanoic acid?
The InChIKey is FSTMVGCXDMPDKD-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H13NO5/c20-10-12-6-2-1-5-11(12)9-15(18(23)24)19-16(21)13-7-3-4-8-14(13)17(19)22/h1-8,10,15H,9H2,(H,23,24)/t15-/m1/s1.
What are the key properties of (2R)-2-(1,3-dioxoisoindol-2-yl)-3-(2-formylphenyl)propanoic acid?
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-(2-formylphenyl)propanoic acid has a molecular weight of 323.30 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,3-dioxoisoindol-2-yl)-3-(2-formylphenyl)propanoic acid is sourced from PubChem (CID 101249353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).