3-[[2,6-dichloro-4-(cyclohexen-1-yl)phenyl]methyl]-1-[(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]pyrrolidin-2-one

C24H27Cl2N3O — CID 68648662

IUPAC3-[[2,6-dichloro-4-(cyclohexen-1-yl)phenyl]methyl]-1-[(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]pyrrolidin-2-one
SMILESO=C1C(Cc2c(Cl)cc(C3=CCCCC3)cc2Cl)CCN1[C@@H]1CCc2nc[nH]c2C1
InChIInChI=1S/C24H27Cl2N3O/c25-20-11-17(15-4-2-1-3-5-15)12-21(26)19(20)10-16-8-9-29(24(16)30)18-6-7-22-23(13-18)28-14-27-22/h4,11-12,14,16,18H,1-3,5-10,13H2,(H,27,28)/t16?,18-/m1/s1
InChIKeyAXBHKIQGBZIVLW-UHUGOGIASA-N
MW444.41 g/mol
LogP5.62
Rot. Bonds4

About 3-[[2,6-dichloro-4-(cyclohexen-1-yl)phenyl]methyl]-1-[(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]pyrrolidin-2-one

3-[[2,6-dichloro-4-(cyclohexen-1-yl)phenyl]methyl]-1-[(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]pyrrolidin-2-one (PubChem CID 68648662) has the molecular formula C24H27Cl2N3O and a molecular weight of 444.41 g/mol. Its IUPAC name is 3-[[2,6-dichloro-4-(cyclohexen-1-yl)phenyl]methyl]-1-[(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[[2,6-dichloro-4-(cyclohexen-1-yl)phenyl]methyl]-1-[(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]pyrrolidin-2-one
PubChem CID68648662
Molecular FormulaC24H27Cl2N3O
Molecular Weight444.41 g/mol
Exact Mass443.15
IUPAC Name3-[[2,6-dichloro-4-(cyclohexen-1-yl)phenyl]methyl]-1-[(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]pyrrolidin-2-one
SMILESO=C1C(Cc2c(Cl)cc(C3=CCCCC3)cc2Cl)CCN1[C@@H]1CCc2nc[nH]c2C1
InChIInChI=1S/C24H27Cl2N3O/c25-20-11-17(15-4-2-1-3-5-15)12-21(26)19(20)10-16-8-9-29(24(16)30)18-6-7-22-23(13-18)28-14-27-22/h4,11-12,14,16,18H,1-3,5-10,13H2,(H,27,28)/t16?,18-/m1/s1
InChIKeyAXBHKIQGBZIVLW-UHUGOGIASA-N
XLogP5.62
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.41
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[[2,6-dichloro-4-(cyclohexen-1-yl)phenyl]methyl]-1-[(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[2,6-dichloro-4-(cyclohexen-1-yl)phenyl]methyl]-1-[(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]pyrrolidin-2-one?
The IUPAC name of 3-[[2,6-dichloro-4-(cyclohexen-1-yl)phenyl]methyl]-1-[(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]pyrrolidin-2-one (CID 68648662) is 3-[[2,6-dichloro-4-(cyclohexen-1-yl)phenyl]methyl]-1-[(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]pyrrolidin-2-one.
What is the SMILES notation for 3-[[2,6-dichloro-4-(cyclohexen-1-yl)phenyl]methyl]-1-[(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]pyrrolidin-2-one?
The canonical SMILES for 3-[[2,6-dichloro-4-(cyclohexen-1-yl)phenyl]methyl]-1-[(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]pyrrolidin-2-one is O=C1C(Cc2c(Cl)cc(C3=CCCCC3)cc2Cl)CCN1[C@@H]1CCc2nc[nH]c2C1.
What is the InChIKey of 3-[[2,6-dichloro-4-(cyclohexen-1-yl)phenyl]methyl]-1-[(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]pyrrolidin-2-one?
The InChIKey is AXBHKIQGBZIVLW-UHUGOGIASA-N. The full InChI is InChI=1S/C24H27Cl2N3O/c25-20-11-17(15-4-2-1-3-5-15)12-21(26)19(20)10-16-8-9-29(24(16)30)18-6-7-22-23(13-18)28-14-27-22/h4,11-12,14,16,18H,1-3,5-10,13H2,(H,27,28)/t16?,18-/m1/s1.
What are the key properties of 3-[[2,6-dichloro-4-(cyclohexen-1-yl)phenyl]methyl]-1-[(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]pyrrolidin-2-one?
3-[[2,6-dichloro-4-(cyclohexen-1-yl)phenyl]methyl]-1-[(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]pyrrolidin-2-one has a molecular weight of 444.41 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,6-dichloro-4-(cyclohexen-1-yl)phenyl]methyl]-1-[(5R)-4,5,6,7-tetrahydro-3H-benzimidazol-5-yl]pyrrolidin-2-one is sourced from PubChem (CID 68648662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).