3-(4-hydroxyphenyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoic acid

C17H9Cl4NO5 — CID 3723449

IUPAC3-(4-hydroxyphenyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoic acid
SMILESO=C(O)C(Cc1ccc(O)cc1)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C17H9Cl4NO5/c18-11-9-10(12(19)14(21)13(11)20)16(25)22(15(9)24)8(17(26)27)5-6-1-3-7(23)4-2-6/h1-4,8,23H,5H2,(H,26,27)
InChIKeyQVGMKKJNCQSGKT-UHFFFAOYSA-N
MW449.07 g/mol
LogP4.30
Rot. Bonds4

About 3-(4-hydroxyphenyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoic acid

3-(4-hydroxyphenyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoic acid (PubChem CID 3723449) has the molecular formula C17H9Cl4NO5 and a molecular weight of 449.07 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoic acid
PubChem CID3723449
Molecular FormulaC17H9Cl4NO5
Molecular Weight449.07 g/mol
Exact Mass446.92
IUPAC Name3-(4-hydroxyphenyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoic acid
SMILESO=C(O)C(Cc1ccc(O)cc1)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C17H9Cl4NO5/c18-11-9-10(12(19)14(21)13(11)20)16(25)22(15(9)24)8(17(26)27)5-6-1-3-7(23)4-2-6/h1-4,8,23H,5H2,(H,26,27)
InChIKeyQVGMKKJNCQSGKT-UHFFFAOYSA-N
XLogP4.30
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.07
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoic acid?
The IUPAC name of 3-(4-hydroxyphenyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoic acid (CID 3723449) is 3-(4-hydroxyphenyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoic acid.
What is the SMILES notation for 3-(4-hydroxyphenyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoic acid?
The canonical SMILES for 3-(4-hydroxyphenyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoic acid is O=C(O)C(Cc1ccc(O)cc1)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O.
What is the InChIKey of 3-(4-hydroxyphenyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoic acid?
The InChIKey is QVGMKKJNCQSGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9Cl4NO5/c18-11-9-10(12(19)14(21)13(11)20)16(25)22(15(9)24)8(17(26)27)5-6-1-3-7(23)4-2-6/h1-4,8,23H,5H2,(H,26,27).
What are the key properties of 3-(4-hydroxyphenyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoic acid?
3-(4-hydroxyphenyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoic acid has a molecular weight of 449.07 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoic acid is sourced from PubChem (CID 3723449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).