2-(4-chlorophenyl)-3-(4-propan-2-ylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one

C21H23ClN2O — CID 20856766

IUPAC2-(4-chlorophenyl)-3-(4-propan-2-ylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
SMILESCC(C)c1ccc(C2N(c3ccc(Cl)cc3)C(=O)C3CCCN32)cc1
InChIInChI=1S/C21H23ClN2O/c1-14(2)15-5-7-16(8-6-15)20-23-13-3-4-19(23)21(25)24(20)18-11-9-17(22)10-12-18/h5-12,14,19-20H,3-4,13H2,1-2H3
InChIKeyKVEZVOOQXPGJGF-UHFFFAOYSA-N
MW354.88 g/mol
LogP4.97
Rot. Bonds3

About 2-(4-chlorophenyl)-3-(4-propan-2-ylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one

2-(4-chlorophenyl)-3-(4-propan-2-ylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one (PubChem CID 20856766) has the molecular formula C21H23ClN2O and a molecular weight of 354.88 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-(4-propan-2-ylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-(4-propan-2-ylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
PubChem CID20856766
Molecular FormulaC21H23ClN2O
Molecular Weight354.88 g/mol
Exact Mass354.15
IUPAC Name2-(4-chlorophenyl)-3-(4-propan-2-ylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
SMILESCC(C)c1ccc(C2N(c3ccc(Cl)cc3)C(=O)C3CCCN32)cc1
InChIInChI=1S/C21H23ClN2O/c1-14(2)15-5-7-16(8-6-15)20-23-13-3-4-19(23)21(25)24(20)18-11-9-17(22)10-12-18/h5-12,14,19-20H,3-4,13H2,1-2H3
InChIKeyKVEZVOOQXPGJGF-UHFFFAOYSA-N
XLogP4.97
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-(4-propan-2-ylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The IUPAC name of 2-(4-chlorophenyl)-3-(4-propan-2-ylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one (CID 20856766) is 2-(4-chlorophenyl)-3-(4-propan-2-ylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one.
What is the SMILES notation for 2-(4-chlorophenyl)-3-(4-propan-2-ylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The canonical SMILES for 2-(4-chlorophenyl)-3-(4-propan-2-ylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one is CC(C)c1ccc(C2N(c3ccc(Cl)cc3)C(=O)C3CCCN32)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-(4-propan-2-ylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The InChIKey is KVEZVOOQXPGJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O/c1-14(2)15-5-7-16(8-6-15)20-23-13-3-4-19(23)21(25)24(20)18-11-9-17(22)10-12-18/h5-12,14,19-20H,3-4,13H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-3-(4-propan-2-ylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
2-(4-chlorophenyl)-3-(4-propan-2-ylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one has a molecular weight of 354.88 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-(4-propan-2-ylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one is sourced from PubChem (CID 20856766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).