[(1S)-1-(2-chlorophenyl)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate

C21H20ClNO5 — CID 7738478

IUPAC[(1S)-1-(2-chlorophenyl)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCOCCCN1C(=O)c2ccc(C(=O)O[C@@H](C)c3ccccc3Cl)cc2C1=O
InChIInChI=1S/C21H20ClNO5/c1-13(15-6-3-4-7-18(15)22)28-21(26)14-8-9-16-17(12-14)20(25)23(19(16)24)10-5-11-27-2/h3-4,6-9,12-13H,5,10-11H2,1-2H3/t13-/m0/s1
InChIKeyUAOVQTRYNYPRGE-ZDUSSCGKSA-N
MW401.85 g/mol
LogP3.89
Rot. Bonds7

About [(1S)-1-(2-chlorophenyl)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate

[(1S)-1-(2-chlorophenyl)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 7738478) has the molecular formula C21H20ClNO5 and a molecular weight of 401.85 g/mol. Its IUPAC name is [(1S)-1-(2-chlorophenyl)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[(1S)-1-(2-chlorophenyl)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID7738478
Molecular FormulaC21H20ClNO5
Molecular Weight401.85 g/mol
Exact Mass401.10
IUPAC Name[(1S)-1-(2-chlorophenyl)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCOCCCN1C(=O)c2ccc(C(=O)O[C@@H](C)c3ccccc3Cl)cc2C1=O
InChIInChI=1S/C21H20ClNO5/c1-13(15-6-3-4-7-18(15)22)28-21(26)14-8-9-16-17(12-14)20(25)23(19(16)24)10-5-11-27-2/h3-4,6-9,12-13H,5,10-11H2,1-2H3/t13-/m0/s1
InChIKeyUAOVQTRYNYPRGE-ZDUSSCGKSA-N
XLogP3.89
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2-chlorophenyl)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [(1S)-1-(2-chlorophenyl)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate (CID 7738478) is [(1S)-1-(2-chlorophenyl)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [(1S)-1-(2-chlorophenyl)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [(1S)-1-(2-chlorophenyl)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate is COCCCN1C(=O)c2ccc(C(=O)O[C@@H](C)c3ccccc3Cl)cc2C1=O.
What is the InChIKey of [(1S)-1-(2-chlorophenyl)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is UAOVQTRYNYPRGE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H20ClNO5/c1-13(15-6-3-4-7-18(15)22)28-21(26)14-8-9-16-17(12-14)20(25)23(19(16)24)10-5-11-27-2/h3-4,6-9,12-13H,5,10-11H2,1-2H3/t13-/m0/s1.
What are the key properties of [(1S)-1-(2-chlorophenyl)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate?
[(1S)-1-(2-chlorophenyl)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 401.85 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2-chlorophenyl)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 7738478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).