cyclohexyl (3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate

C23H23NO4 — CID 1330031

IUPACcyclohexyl (3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
SMILESO=C(C[C@@H](c1ccccc1)N1C(=O)c2ccccc2C1=O)OC1CCCCC1
InChIInChI=1S/C23H23NO4/c25-21(28-17-11-5-2-6-12-17)15-20(16-9-3-1-4-10-16)24-22(26)18-13-7-8-14-19(18)23(24)27/h1,3-4,7-10,13-14,17,20H,2,5-6,11-12,15H2/t20-/m0/s1
InChIKeyPTPWCGYOZJYMKJ-FQEVSTJZSA-N
MW377.44 g/mol
LogP4.29
Rot. Bonds5

About cyclohexyl (3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate

cyclohexyl (3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (PubChem CID 1330031) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is cyclohexyl (3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.

Molecular Properties

Compound Namecyclohexyl (3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
PubChem CID1330031
Molecular FormulaC23H23NO4
Molecular Weight377.44 g/mol
Exact Mass377.16
IUPAC Namecyclohexyl (3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
SMILESO=C(C[C@@H](c1ccccc1)N1C(=O)c2ccccc2C1=O)OC1CCCCC1
InChIInChI=1S/C23H23NO4/c25-21(28-17-11-5-2-6-12-17)15-20(16-9-3-1-4-10-16)24-22(26)18-13-7-8-14-19(18)23(24)27/h1,3-4,7-10,13-14,17,20H,2,5-6,11-12,15H2/t20-/m0/s1
InChIKeyPTPWCGYOZJYMKJ-FQEVSTJZSA-N
XLogP4.29
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl (3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The IUPAC name of cyclohexyl (3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (CID 1330031) is cyclohexyl (3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.
What is the SMILES notation for cyclohexyl (3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The canonical SMILES for cyclohexyl (3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is O=C(C[C@@H](c1ccccc1)N1C(=O)c2ccccc2C1=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl (3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The InChIKey is PTPWCGYOZJYMKJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H23NO4/c25-21(28-17-11-5-2-6-12-17)15-20(16-9-3-1-4-10-16)24-22(26)18-13-7-8-14-19(18)23(24)27/h1,3-4,7-10,13-14,17,20H,2,5-6,11-12,15H2/t20-/m0/s1.
What are the key properties of cyclohexyl (3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
cyclohexyl (3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate has a molecular weight of 377.44 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is sourced from PubChem (CID 1330031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).