(4S)-4-[1-[2-[2-[(2R)-butan-2-yl]phenoxy]ethyl]benzimidazol-2-yl]-1-(2-ethoxyphenyl)pyrrolidin-2-one

C31H35N3O3 — CID 40964395

IUPAC(4S)-4-[1-[2-[2-[(2R)-butan-2-yl]phenoxy]ethyl]benzimidazol-2-yl]-1-(2-ethoxyphenyl)pyrrolidin-2-one
SMILESCCOc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCOc2ccccc2[C@H](C)CC)CC1=O
InChIInChI=1S/C31H35N3O3/c1-4-22(3)24-12-6-10-16-28(24)37-19-18-33-26-14-8-7-13-25(26)32-31(33)23-20-30(35)34(21-23)27-15-9-11-17-29(27)36-5-2/h6-17,22-23H,4-5,18-21H2,1-3H3/t22-,23+/m1/s1
InChIKeyXKICQKWFHPKLHX-PKTZIBPZSA-N
MW497.64 g/mol
LogP6.55
Rot. Bonds10

About (4S)-4-[1-[2-[2-[(2R)-butan-2-yl]phenoxy]ethyl]benzimidazol-2-yl]-1-(2-ethoxyphenyl)pyrrolidin-2-one

(4S)-4-[1-[2-[2-[(2R)-butan-2-yl]phenoxy]ethyl]benzimidazol-2-yl]-1-(2-ethoxyphenyl)pyrrolidin-2-one (PubChem CID 40964395) has the molecular formula C31H35N3O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is (4S)-4-[1-[2-[2-[(2R)-butan-2-yl]phenoxy]ethyl]benzimidazol-2-yl]-1-(2-ethoxyphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[1-[2-[2-[(2R)-butan-2-yl]phenoxy]ethyl]benzimidazol-2-yl]-1-(2-ethoxyphenyl)pyrrolidin-2-one
PubChem CID40964395
Molecular FormulaC31H35N3O3
Molecular Weight497.64 g/mol
Exact Mass497.27
IUPAC Name(4S)-4-[1-[2-[2-[(2R)-butan-2-yl]phenoxy]ethyl]benzimidazol-2-yl]-1-(2-ethoxyphenyl)pyrrolidin-2-one
SMILESCCOc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCOc2ccccc2[C@H](C)CC)CC1=O
InChIInChI=1S/C31H35N3O3/c1-4-22(3)24-12-6-10-16-28(24)37-19-18-33-26-14-8-7-13-25(26)32-31(33)23-20-30(35)34(21-23)27-15-9-11-17-29(27)36-5-2/h6-17,22-23H,4-5,18-21H2,1-3H3/t22-,23+/m1/s1
InChIKeyXKICQKWFHPKLHX-PKTZIBPZSA-N
XLogP6.55
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-ethoxyphenyl)-4-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17003765
4-[1-[3-(2-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]-1-(2-chlorophenyl)pyrrolidin-2-one
CID 18889265
4-[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]-1-(2-ethoxyphenyl)pyrrolidin-2-one
CID 17003746
1-(2-bromophenyl)-4-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17003309
4-[1-[2-(2-ethoxyphenoxy)ethyl]benzimidazol-2-yl]-1-(2-fluorophenyl)pyrrolidin-2-one
CID 17003431
(4S)-4-(1-butylbenzimidazol-2-yl)-1-(2-ethoxyphenyl)pyrrolidin-2-one
CID 40698817
(4S)-1-(2-ethoxyphenyl)-4-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 7220273
1-(2-ethoxyphenyl)-4-[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 18889343
(4R)-1-(2-ethoxyphenyl)-4-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40964397
(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-[4-(2-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]-1-(3-chlorophenyl)pyrrolidin-2-one
CID 18889188

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[1-[2-[2-[(2R)-butan-2-yl]phenoxy]ethyl]benzimidazol-2-yl]-1-(2-ethoxyphenyl)pyrrolidin-2-one?
The IUPAC name of (4S)-4-[1-[2-[2-[(2R)-butan-2-yl]phenoxy]ethyl]benzimidazol-2-yl]-1-(2-ethoxyphenyl)pyrrolidin-2-one (CID 40964395) is (4S)-4-[1-[2-[2-[(2R)-butan-2-yl]phenoxy]ethyl]benzimidazol-2-yl]-1-(2-ethoxyphenyl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[1-[2-[2-[(2R)-butan-2-yl]phenoxy]ethyl]benzimidazol-2-yl]-1-(2-ethoxyphenyl)pyrrolidin-2-one?
The canonical SMILES for (4S)-4-[1-[2-[2-[(2R)-butan-2-yl]phenoxy]ethyl]benzimidazol-2-yl]-1-(2-ethoxyphenyl)pyrrolidin-2-one is CCOc1ccccc1N1C[C@@H](c2nc3ccccc3n2CCOc2ccccc2[C@H](C)CC)CC1=O.
What is the InChIKey of (4S)-4-[1-[2-[2-[(2R)-butan-2-yl]phenoxy]ethyl]benzimidazol-2-yl]-1-(2-ethoxyphenyl)pyrrolidin-2-one?
The InChIKey is XKICQKWFHPKLHX-PKTZIBPZSA-N. The full InChI is InChI=1S/C31H35N3O3/c1-4-22(3)24-12-6-10-16-28(24)37-19-18-33-26-14-8-7-13-25(26)32-31(33)23-20-30(35)34(21-23)27-15-9-11-17-29(27)36-5-2/h6-17,22-23H,4-5,18-21H2,1-3H3/t22-,23+/m1/s1.
What are the key properties of (4S)-4-[1-[2-[2-[(2R)-butan-2-yl]phenoxy]ethyl]benzimidazol-2-yl]-1-(2-ethoxyphenyl)pyrrolidin-2-one?
(4S)-4-[1-[2-[2-[(2R)-butan-2-yl]phenoxy]ethyl]benzimidazol-2-yl]-1-(2-ethoxyphenyl)pyrrolidin-2-one has a molecular weight of 497.64 g/mol, XLogP of 6.55, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[1-[2-[2-[(2R)-butan-2-yl]phenoxy]ethyl]benzimidazol-2-yl]-1-(2-ethoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 40964395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).