(4S)-4-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]-1-(2-ethoxyphenyl)pyrrolidin-2-one

C26H24ClN3O2 — CID 40964390

IUPAC(4S)-4-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]-1-(2-ethoxyphenyl)pyrrolidin-2-one
SMILESCCOc1ccccc1N1C[C@@H](c2nc3ccccc3n2Cc2cccc(Cl)c2)CC1=O
InChIInChI=1S/C26H24ClN3O2/c1-2-32-24-13-6-5-12-23(24)29-17-19(15-25(29)31)26-28-21-10-3-4-11-22(21)30(26)16-18-8-7-9-20(27)14-18/h3-14,19H,2,15-17H2,1H3/t19-/m0/s1
InChIKeyVRSWQZYJKHVRPE-IBGZPJMESA-N
MW445.95 g/mol
LogP5.66
Rot. Bonds6

About (4S)-4-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]-1-(2-ethoxyphenyl)pyrrolidin-2-one

(4S)-4-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]-1-(2-ethoxyphenyl)pyrrolidin-2-one (PubChem CID 40964390) has the molecular formula C26H24ClN3O2 and a molecular weight of 445.95 g/mol. Its IUPAC name is (4S)-4-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]-1-(2-ethoxyphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]-1-(2-ethoxyphenyl)pyrrolidin-2-one
PubChem CID40964390
Molecular FormulaC26H24ClN3O2
Molecular Weight445.95 g/mol
Exact Mass445.16
IUPAC Name(4S)-4-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]-1-(2-ethoxyphenyl)pyrrolidin-2-one
SMILESCCOc1ccccc1N1C[C@@H](c2nc3ccccc3n2Cc2cccc(Cl)c2)CC1=O
InChIInChI=1S/C26H24ClN3O2/c1-2-32-24-13-6-5-12-23(24)29-17-19(15-25(29)31)26-28-21-10-3-4-11-22(21)30(26)16-18-8-7-9-20(27)14-18/h3-14,19H,2,15-17H2,1H3/t19-/m0/s1
InChIKeyVRSWQZYJKHVRPE-IBGZPJMESA-N
XLogP5.66
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.95
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-1-(2-ethoxyphenyl)-4-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40852349
1-(2-ethoxyphenyl)-4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17003743
(4R)-4-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 35179994
(4S)-1-(2-ethoxyphenyl)-4-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 7220273
(4R)-4-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]-1-(2-ethoxyphenyl)pyrrolidin-2-one
CID 40852342
(4S)-4-(1-butylbenzimidazol-2-yl)-1-(2-ethoxyphenyl)pyrrolidin-2-one
CID 40698817
(4R)-1-(2-ethoxyphenyl)-4-(1-hexylbenzimidazol-2-yl)pyrrolidin-2-one
CID 40698809
(4S)-1-(2-ethoxyphenyl)-4-(1-hexylbenzimidazol-2-yl)pyrrolidin-2-one
CID 40698811
4-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one
CID 17003652
(4S)-4-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 40698833
1-(2-ethoxyphenyl)-4-[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 18889343
4-[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2-ethoxyphenyl)pyrrolidin-2-one
CID 17003746

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]-1-(2-ethoxyphenyl)pyrrolidin-2-one?
The IUPAC name of (4S)-4-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]-1-(2-ethoxyphenyl)pyrrolidin-2-one (CID 40964390) is (4S)-4-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]-1-(2-ethoxyphenyl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]-1-(2-ethoxyphenyl)pyrrolidin-2-one?
The canonical SMILES for (4S)-4-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]-1-(2-ethoxyphenyl)pyrrolidin-2-one is CCOc1ccccc1N1C[C@@H](c2nc3ccccc3n2Cc2cccc(Cl)c2)CC1=O.
What is the InChIKey of (4S)-4-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]-1-(2-ethoxyphenyl)pyrrolidin-2-one?
The InChIKey is VRSWQZYJKHVRPE-IBGZPJMESA-N. The full InChI is InChI=1S/C26H24ClN3O2/c1-2-32-24-13-6-5-12-23(24)29-17-19(15-25(29)31)26-28-21-10-3-4-11-22(21)30(26)16-18-8-7-9-20(27)14-18/h3-14,19H,2,15-17H2,1H3/t19-/m0/s1.
What are the key properties of (4S)-4-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]-1-(2-ethoxyphenyl)pyrrolidin-2-one?
(4S)-4-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]-1-(2-ethoxyphenyl)pyrrolidin-2-one has a molecular weight of 445.95 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]-1-(2-ethoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 40964390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).