(4S)-1-(2-ethoxyphenyl)-4-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one

C29H31N3O2 — CID 40852349

IUPAC(4S)-1-(2-ethoxyphenyl)-4-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCCOc1ccccc1N1C[C@@H](c2nc3ccccc3n2Cc2ccc(C(C)C)cc2)CC1=O
InChIInChI=1S/C29H31N3O2/c1-4-34-27-12-8-7-11-26(27)31-19-23(17-28(31)33)29-30-24-9-5-6-10-25(24)32(29)18-21-13-15-22(16-14-21)20(2)3/h5-16,20,23H,4,17-19H2,1-3H3/t23-/m0/s1
InChIKeyQDQIVWFLNJLTDC-QHCPKHFHSA-N
MW453.59 g/mol
LogP6.13
Rot. Bonds7

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

(4S)-1-(2-ethoxyphenyl)-4-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 40852349) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is (4S)-1-(2-ethoxyphenyl)-4-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-(2-ethoxyphenyl)-4-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID40852349
Molecular FormulaC29H31N3O2
Molecular Weight453.59 g/mol
Exact Mass453.24
IUPAC Name(4S)-1-(2-ethoxyphenyl)-4-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCCOc1ccccc1N1C[C@@H](c2nc3ccccc3n2Cc2ccc(C(C)C)cc2)CC1=O
InChIInChI=1S/C29H31N3O2/c1-4-34-27-12-8-7-11-26(27)31-19-23(17-28(31)33)29-30-24-9-5-6-10-25(24)32(29)18-21-13-15-22(16-14-21)20(2)3/h5-16,20,23H,4,17-19H2,1-3H3/t23-/m0/s1
InChIKeyQDQIVWFLNJLTDC-QHCPKHFHSA-N
XLogP6.13
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methoxyphenyl)-4-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 3707339
1-(2-ethoxyphenyl)-4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17003743
(4S)-4-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]-1-(2-ethoxyphenyl)pyrrolidin-2-one
CID 40964390
(4S)-1-(2-methylphenyl)-4-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 7010943
(4S)-1-(2-ethoxyphenyl)-4-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 7220273
1-(2-ethoxyphenyl)-4-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17003765
(4S)-4-(1-butylbenzimidazol-2-yl)-1-(2-ethoxyphenyl)pyrrolidin-2-one
CID 40698817
(4R)-4-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]-1-(2-ethoxyphenyl)pyrrolidin-2-one
CID 40852342
(4R)-1-(4-methoxyphenyl)-4-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40812436
(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
(4S)-4-[1-[2-[2-[(2R)-butan-2-yl]phenoxy]ethyl]benzimidazol-2-yl]-1-(2-ethoxyphenyl)pyrrolidin-2-one
CID 40964395

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(2-ethoxyphenyl)-4-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of (4S)-1-(2-ethoxyphenyl)-4-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 40852349) is (4S)-1-(2-ethoxyphenyl)-4-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-1-(2-ethoxyphenyl)-4-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for (4S)-1-(2-ethoxyphenyl)-4-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one is CCOc1ccccc1N1C[C@@H](c2nc3ccccc3n2Cc2ccc(C(C)C)cc2)CC1=O.
What is the InChIKey of (4S)-1-(2-ethoxyphenyl)-4-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is QDQIVWFLNJLTDC-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H31N3O2/c1-4-34-27-12-8-7-11-26(27)31-19-23(17-28(31)33)29-30-24-9-5-6-10-25(24)32(29)18-21-13-15-22(16-14-21)20(2)3/h5-16,20,23H,4,17-19H2,1-3H3/t23-/m0/s1.
What are the key properties of (4S)-1-(2-ethoxyphenyl)-4-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one?
(4S)-1-(2-ethoxyphenyl)-4-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 453.59 g/mol, XLogP of 6.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(2-ethoxyphenyl)-4-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 40852349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).