2-[4-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]acetic acid

C16H10ClNO5 — CID 752168

IUPAC2-[4-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]acetic acid
SMILESO=C(O)CN1C(=O)c2cccc(Oc3ccc(Cl)cc3)c2C1=O
InChIInChI=1S/C16H10ClNO5/c17-9-4-6-10(7-5-9)23-12-3-1-2-11-14(12)16(22)18(15(11)21)8-13(19)20/h1-7H,8H2,(H,19,20)
InChIKeyPAUPVMNMNADDGB-UHFFFAOYSA-N
MW331.71 g/mol
LogP2.81
Rot. Bonds4

About 2-[4-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]acetic acid

2-[4-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]acetic acid (PubChem CID 752168) has the molecular formula C16H10ClNO5 and a molecular weight of 331.71 g/mol. Its IUPAC name is 2-[4-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]acetic acid
PubChem CID752168
Molecular FormulaC16H10ClNO5
Molecular Weight331.71 g/mol
Exact Mass331.02
IUPAC Name2-[4-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]acetic acid
SMILESO=C(O)CN1C(=O)c2cccc(Oc3ccc(Cl)cc3)c2C1=O
InChIInChI=1S/C16H10ClNO5/c17-9-4-6-10(7-5-9)23-12-3-1-2-11-14(12)16(22)18(15(11)21)8-13(19)20/h1-7H,8H2,(H,19,20)
InChIKeyPAUPVMNMNADDGB-UHFFFAOYSA-N
XLogP2.81
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.71
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-1,3-dioxoisoindol-2-yl)acetic acid
CID 117031849
4-(4-chlorophenoxy)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
CID 2911169
2-(4-fluoro-1,3-dioxoisoindol-2-yl)acetic acid
CID 130161137
2-(1,3-dioxo-5-phenoxyisoindol-2-yl)acetic acid
CID 66713203
4-(4-chlorophenoxy)-2-quinolin-8-ylisoindole-1,3-dione
CID 1329880
2-[4-(4-chlorophenoxy)-5-methylpyrazol-1-yl]acetic acid
CID 115055528
3-[2-(4-chlorophenoxy)phenyl]propanoic acid
CID 2764439
2-[(4Z)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
CID 9367732
[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 3-[4-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]benzoate
CID 126183539
2-[4-[2-(dicyanomethylidene)hydrazinyl]-1,3-dioxoisoindol-2-yl]acetic acid
CID 169338027
4-[3-(4-chlorophenoxy)-2-methylphenoxy]butanoic acid
CID 175360450
2-(4-chloro-1,3-dioxoisoindol-2-yl)-N-methyl-N-phenylacetamide
CID 113201346

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]acetic acid?
The IUPAC name of 2-[4-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]acetic acid (CID 752168) is 2-[4-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]acetic acid?
The canonical SMILES for 2-[4-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]acetic acid is O=C(O)CN1C(=O)c2cccc(Oc3ccc(Cl)cc3)c2C1=O.
What is the InChIKey of 2-[4-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]acetic acid?
The InChIKey is PAUPVMNMNADDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClNO5/c17-9-4-6-10(7-5-9)23-12-3-1-2-11-14(12)16(22)18(15(11)21)8-13(19)20/h1-7H,8H2,(H,19,20).
What are the key properties of 2-[4-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]acetic acid?
2-[4-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]acetic acid has a molecular weight of 331.71 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenoxy)-1,3-dioxoisoindol-2-yl]acetic acid is sourced from PubChem (CID 752168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).