3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-(1,3-dioxolan-2-ylmethyl)-5-iminopyrrolidin-2-one

C23H23ClN2O3 — CID 58425104

IUPAC3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-(1,3-dioxolan-2-ylmethyl)-5-iminopyrrolidin-2-one
SMILES[H]/N=C1\CC(c2cccc(-c3cccc(Cl)c3)c2)(C2CC2)C(=O)N1CC1OCCO1
InChIInChI=1S/C23H23ClN2O3/c24-19-6-2-4-16(12-19)15-3-1-5-18(11-15)23(17-7-8-17)13-20(25)26(22(23)27)14-21-28-9-10-29-21/h1-6,11-12,17,21,25H,7-10,13-14H2/b25-20+
InChIKeyKWSLUVOFEUGJGC-LKUDQCMESA-N
MW410.90 g/mol
LogP4.24
Rot. Bonds5

About 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-(1,3-dioxolan-2-ylmethyl)-5-iminopyrrolidin-2-one

3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-(1,3-dioxolan-2-ylmethyl)-5-iminopyrrolidin-2-one (PubChem CID 58425104) has the molecular formula C23H23ClN2O3 and a molecular weight of 410.90 g/mol. Its IUPAC name is 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-(1,3-dioxolan-2-ylmethyl)-5-iminopyrrolidin-2-one.

Molecular Properties

Compound Name3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-(1,3-dioxolan-2-ylmethyl)-5-iminopyrrolidin-2-one
PubChem CID58425104
Molecular FormulaC23H23ClN2O3
Molecular Weight410.90 g/mol
Exact Mass410.14
IUPAC Name3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-(1,3-dioxolan-2-ylmethyl)-5-iminopyrrolidin-2-one
SMILES[H]/N=C1\CC(c2cccc(-c3cccc(Cl)c3)c2)(C2CC2)C(=O)N1CC1OCCO1
InChIInChI=1S/C23H23ClN2O3/c24-19-6-2-4-16(12-19)15-3-1-5-18(11-15)23(17-7-8-17)13-20(25)26(22(23)27)14-21-28-9-10-29-21/h1-6,11-12,17,21,25H,7-10,13-14H2/b25-20+
InChIKeyKWSLUVOFEUGJGC-LKUDQCMESA-N
XLogP4.24
TPSA62.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.90
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-(1,3-dioxolan-2-ylmethyl)-5-iminopyrrolidin-2-one?
The IUPAC name of 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-(1,3-dioxolan-2-ylmethyl)-5-iminopyrrolidin-2-one (CID 58425104) is 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-(1,3-dioxolan-2-ylmethyl)-5-iminopyrrolidin-2-one.
What is the SMILES notation for 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-(1,3-dioxolan-2-ylmethyl)-5-iminopyrrolidin-2-one?
The canonical SMILES for 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-(1,3-dioxolan-2-ylmethyl)-5-iminopyrrolidin-2-one is [H]/N=C1\CC(c2cccc(-c3cccc(Cl)c3)c2)(C2CC2)C(=O)N1CC1OCCO1.
What is the InChIKey of 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-(1,3-dioxolan-2-ylmethyl)-5-iminopyrrolidin-2-one?
The InChIKey is KWSLUVOFEUGJGC-LKUDQCMESA-N. The full InChI is InChI=1S/C23H23ClN2O3/c24-19-6-2-4-16(12-19)15-3-1-5-18(11-15)23(17-7-8-17)13-20(25)26(22(23)27)14-21-28-9-10-29-21/h1-6,11-12,17,21,25H,7-10,13-14H2/b25-20+.
What are the key properties of 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-(1,3-dioxolan-2-ylmethyl)-5-iminopyrrolidin-2-one?
3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-(1,3-dioxolan-2-ylmethyl)-5-iminopyrrolidin-2-one has a molecular weight of 410.90 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-(1,3-dioxolan-2-ylmethyl)-5-iminopyrrolidin-2-one is sourced from PubChem (CID 58425104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).