2-[(1R)-1-carboxy-2-(4-chlorophenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid

C18H12ClNO6 — CID 16752631

IUPAC2-[(1R)-1-carboxy-2-(4-chlorophenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N([C@H](Cc1ccc(Cl)cc1)C(=O)O)C2=O
InChIInChI=1S/C18H12ClNO6/c19-11-4-1-9(2-5-11)7-14(18(25)26)20-15(21)12-6-3-10(17(23)24)8-13(12)16(20)22/h1-6,8,14H,7H2,(H,23,24)(H,25,26)/t14-/m1/s1
InChIKeyDYYXZVQKGQBMRM-CQSZACIVSA-N
MW373.75 g/mol
LogP2.33
Rot. Bonds5

About 2-[(1R)-1-carboxy-2-(4-chlorophenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid

2-[(1R)-1-carboxy-2-(4-chlorophenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 16752631) has the molecular formula C18H12ClNO6 and a molecular weight of 373.75 g/mol. Its IUPAC name is 2-[(1R)-1-carboxy-2-(4-chlorophenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(1R)-1-carboxy-2-(4-chlorophenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID16752631
Molecular FormulaC18H12ClNO6
Molecular Weight373.75 g/mol
Exact Mass373.04
IUPAC Name2-[(1R)-1-carboxy-2-(4-chlorophenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N([C@H](Cc1ccc(Cl)cc1)C(=O)O)C2=O
InChIInChI=1S/C18H12ClNO6/c19-11-4-1-9(2-5-11)7-14(18(25)26)20-15(21)12-6-3-10(17(23)24)8-13(12)16(20)22/h1-6,8,14H,7H2,(H,23,24)(H,25,26)/t14-/m1/s1
InChIKeyDYYXZVQKGQBMRM-CQSZACIVSA-N
XLogP2.33
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.75
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]benzoic acid
CID 554985
2-benzyl-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 748193
4-carboxy-N-(5-carboxypentyl)phthalimide
CID 1726561
2-[(1R)-1-Carboxy-2-(4-hydroxyphenyl)ethyl]-1,3-dioxoisoindoline-5-carboxylic acid
CID 7013169
2-((1R)-1-carboxy-2-naphthalen-1-ylethyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 16752640
4-carboxy-N-(carboxymethyl)phthalimide
CID 676833
1,3-dioxo-2-(2-phenylethyl)-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 734300
2-Ethyl-1,3-dioxoisoindoline-5-carboxylic acid
CID 707457
2-[1-carboxy-3-(methylsulfanyl)propyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 2925264
4-Chloro-3'-(2-cyclopentyl-1-oxoisoindolin-5-yl)biphenyl-3-carboxylic acid
CID 66799514
2-(4-Carboxybenzyl)-1,3-dioxoisoindoline-5-carboxylic acid
CID 777054
2-(2-Hydroxyethyl)-1,3-dioxo-2,3-dihydro-1h-isoindole-5-carboxylic acid
CID 745574

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-carboxy-2-(4-chlorophenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-[(1R)-1-carboxy-2-(4-chlorophenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid (CID 16752631) is 2-[(1R)-1-carboxy-2-(4-chlorophenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[(1R)-1-carboxy-2-(4-chlorophenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-[(1R)-1-carboxy-2-(4-chlorophenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)N([C@H](Cc1ccc(Cl)cc1)C(=O)O)C2=O.
What is the InChIKey of 2-[(1R)-1-carboxy-2-(4-chlorophenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is DYYXZVQKGQBMRM-CQSZACIVSA-N. The full InChI is InChI=1S/C18H12ClNO6/c19-11-4-1-9(2-5-11)7-14(18(25)26)20-15(21)12-6-3-10(17(23)24)8-13(12)16(20)22/h1-6,8,14H,7H2,(H,23,24)(H,25,26)/t14-/m1/s1.
What are the key properties of 2-[(1R)-1-carboxy-2-(4-chlorophenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid?
2-[(1R)-1-carboxy-2-(4-chlorophenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 373.75 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-carboxy-2-(4-chlorophenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 16752631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).