(4-chlorophenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate

C17H12ClNO4 — CID 2133038

IUPAC(4-chlorophenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C17H12ClNO4/c18-11-5-7-12(8-6-11)23-15(20)9-10-19-16(21)13-3-1-2-4-14(13)17(19)22/h1-8H,9-10H2
InChIKeyOTRLUXHCUPBQBG-UHFFFAOYSA-N
MW329.74 g/mol
LogP2.93
Rot. Bonds4

About (4-chlorophenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate

(4-chlorophenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 2133038) has the molecular formula C17H12ClNO4 and a molecular weight of 329.74 g/mol. Its IUPAC name is (4-chlorophenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name(4-chlorophenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID2133038
Molecular FormulaC17H12ClNO4
Molecular Weight329.74 g/mol
Exact Mass329.05
IUPAC Name(4-chlorophenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C17H12ClNO4/c18-11-5-7-12(8-6-11)23-15(20)9-10-19-16(21)13-3-1-2-4-14(13)17(19)22/h1-8H,9-10H2
InChIKeyOTRLUXHCUPBQBG-UHFFFAOYSA-N
XLogP2.93
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.74
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-hydroxyphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 23906269
[4-(4-methylphenyl)phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 1184334
(4-bromophenyl) 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 1303817
(4-chlorophenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7741188
5,6,7,8-tetrahydronaphthalen-2-yl 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 110493689
2-[4-(4-chlorophenoxy)butyl]isoindole-1,3-dione
CID 2296874
[4-(1,3-benzothiazol-2-yl)phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 39964683
[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 39112793
(3-propan-2-ylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 8908855
[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2240303
[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 39115483
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 18205232

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of (4-chlorophenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate (CID 2133038) is (4-chlorophenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for (4-chlorophenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for (4-chlorophenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate is O=C(CCN1C(=O)c2ccccc2C1=O)Oc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is OTRLUXHCUPBQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO4/c18-11-5-7-12(8-6-11)23-15(20)9-10-19-16(21)13-3-1-2-4-14(13)17(19)22/h1-8H,9-10H2.
What are the key properties of (4-chlorophenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate?
(4-chlorophenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 329.74 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 2133038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).