2-[(1R)-1-carboxylato-2-(4-hydroxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylate

C18H11NO7-2 — CID 7013168

IUPAC2-[(1R)-1-carboxylato-2-(4-hydroxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylate
SMILESO=C([O-])c1ccc2c(c1)C(=O)N([C@H](Cc1ccc(O)cc1)C(=O)[O-])C2=O
InChIInChI=1S/C18H13NO7/c20-11-4-1-9(2-5-11)7-14(18(25)26)19-15(21)12-6-3-10(17(23)24)8-13(12)16(19)22/h1-6,8,14,20H,7H2,(H,23,24)(H,25,26)/p-2/t14-/m1/s1
InChIKeyQISJEFYTLZTWIQ-CQSZACIVSA-L
MW353.29 g/mol
LogP-1.29
Rot. Bonds5

About 2-[(1R)-1-carboxylato-2-(4-hydroxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylate

2-[(1R)-1-carboxylato-2-(4-hydroxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 7013168) has the molecular formula C18H11NO7-2 and a molecular weight of 353.29 g/mol. Its IUPAC name is 2-[(1R)-1-carboxylato-2-(4-hydroxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name2-[(1R)-1-carboxylato-2-(4-hydroxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylate
PubChem CID7013168
Molecular FormulaC18H11NO7-2
Molecular Weight353.29 g/mol
Exact Mass353.05
IUPAC Name2-[(1R)-1-carboxylato-2-(4-hydroxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylate
SMILESO=C([O-])c1ccc2c(c1)C(=O)N([C@H](Cc1ccc(O)cc1)C(=O)[O-])C2=O
InChIInChI=1S/C18H13NO7/c20-11-4-1-9(2-5-11)7-14(18(25)26)19-15(21)12-6-3-10(17(23)24)8-13(12)16(19)22/h1-6,8,14,20H,7H2,(H,23,24)(H,25,26)/p-2/t14-/m1/s1
InChIKeyQISJEFYTLZTWIQ-CQSZACIVSA-L
XLogP-1.29
TPSA137.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.29
LogP ≤ 5-1.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 6919275
2-[(1R)-2-(4-carbamoylphenyl)-1-carboxyethyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 16752649
2-[(1R)-1-carboxy-2-(4-chlorophenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 16752631
(2S)-2-[5-[2-[(2S)-1-chloro-1-oxo-3-phenylpropan-2-yl]-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]-3-phenylpropanoyl chloride
CID 102463375
2-ethyl-1,3-dioxoisoindole-5-carboxylate
CID 3638476
sodium 2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 19205608
[2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-(4-hydroxyphenyl)propanoate
CID 1216664
2-tert-butyl-1,3-dioxoisoindole-5-carboxylate
CID 7013506
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoic acid
CID 154722861
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methoxycarbonylphenyl)propanoic acid
CID 146201500
2-(5-hydroxy-1,3-dioxoisoindol-2-yl)pentanedioic acid
CID 6454915
2-[(1S)-1-carboxy-2-methylsulfanylethyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 2376055

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-carboxylato-2-(4-hydroxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of 2-[(1R)-1-carboxylato-2-(4-hydroxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylate (CID 7013168) is 2-[(1R)-1-carboxylato-2-(4-hydroxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for 2-[(1R)-1-carboxylato-2-(4-hydroxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for 2-[(1R)-1-carboxylato-2-(4-hydroxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylate is O=C([O-])c1ccc2c(c1)C(=O)N([C@H](Cc1ccc(O)cc1)C(=O)[O-])C2=O.
What is the InChIKey of 2-[(1R)-1-carboxylato-2-(4-hydroxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is QISJEFYTLZTWIQ-CQSZACIVSA-L. The full InChI is InChI=1S/C18H13NO7/c20-11-4-1-9(2-5-11)7-14(18(25)26)19-15(21)12-6-3-10(17(23)24)8-13(12)16(19)22/h1-6,8,14,20H,7H2,(H,23,24)(H,25,26)/p-2/t14-/m1/s1.
What are the key properties of 2-[(1R)-1-carboxylato-2-(4-hydroxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylate?
2-[(1R)-1-carboxylato-2-(4-hydroxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 353.29 g/mol, XLogP of -1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-carboxylato-2-(4-hydroxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 7013168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).