(2S,3S,4'S)-1'-benzyl-4'-(4-methoxyphenyl)-2-phenylspiro[2H-chromene-3,3'-pyrrolidine]-4-one

C32H29NO3 — CID 11225287

IUPAC(2S,3S,4'S)-1'-benzyl-4'-(4-methoxyphenyl)-2-phenylspiro[2H-chromene-3,3'-pyrrolidine]-4-one
SMILESCOc1ccc([C@@H]2CN(Cc3ccccc3)C[C@@]23C(=O)c2ccccc2O[C@H]3c2ccccc2)cc1
InChIInChI=1S/C32H29NO3/c1-35-26-18-16-24(17-19-26)28-21-33(20-23-10-4-2-5-11-23)22-32(28)30(34)27-14-8-9-15-29(27)36-31(32)25-12-6-3-7-13-25/h2-19,28,31H,20-22H2,1H3/t28-,31-,32-/m0/s1
InChIKeyHJEXILRZOOSPNQ-MHDHXZMLSA-N
MW475.59 g/mol
LogP6.30
Rot. Bonds5

About (2S,3S,4'S)-1'-benzyl-4'-(4-methoxyphenyl)-2-phenylspiro[2H-chromene-3,3'-pyrrolidine]-4-one

(2S,3S,4'S)-1'-benzyl-4'-(4-methoxyphenyl)-2-phenylspiro[2H-chromene-3,3'-pyrrolidine]-4-one (PubChem CID 11225287) has the molecular formula C32H29NO3 and a molecular weight of 475.59 g/mol. Its IUPAC name is (2S,3S,4'S)-1'-benzyl-4'-(4-methoxyphenyl)-2-phenylspiro[2H-chromene-3,3'-pyrrolidine]-4-one.

Molecular Properties

Compound Name(2S,3S,4'S)-1'-benzyl-4'-(4-methoxyphenyl)-2-phenylspiro[2H-chromene-3,3'-pyrrolidine]-4-one
PubChem CID11225287
Molecular FormulaC32H29NO3
Molecular Weight475.59 g/mol
Exact Mass475.21
IUPAC Name(2S,3S,4'S)-1'-benzyl-4'-(4-methoxyphenyl)-2-phenylspiro[2H-chromene-3,3'-pyrrolidine]-4-one
SMILESCOc1ccc([C@@H]2CN(Cc3ccccc3)C[C@@]23C(=O)c2ccccc2O[C@H]3c2ccccc2)cc1
InChIInChI=1S/C32H29NO3/c1-35-26-18-16-24(17-19-26)28-21-33(20-23-10-4-2-5-11-23)22-32(28)30(34)27-14-8-9-15-29(27)36-31(32)25-12-6-3-7-13-25/h2-19,28,31H,20-22H2,1H3/t28-,31-,32-/m0/s1
InChIKeyHJEXILRZOOSPNQ-MHDHXZMLSA-N
XLogP6.30
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S,3S,4'S)-1'-benzyl-4'-(4-methoxyphenyl)-2-phenylspiro[2H-chromene-3,3'-pyrrolidine]-4-one with MolForge

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Related Compounds

methyl (2S,2'S,3S,3'S,5'S)-1'-benzyl-3'-(4-chlorophenyl)-5'-(4-methoxyphenyl)-4-oxo-2-phenylspiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate
CID 101210558
(3aR,10aS)-2-[(4-methoxyphenyl)methyl]-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
CID 125418694
(3R,4R)-1-benzyl-4-(4-methoxyphenyl)piperidin-3-ol
CID 118207526
4'-(4-chlorophenyl)-3'-(4-methoxyphenyl)-2-phenylspiro[2H-chromene-3,5'-4H-1,2-oxazole]-4-one
CID 101271227
3-benzyl-4-hydroxy-4,5-bis(4-methoxyphenyl)-1,3-oxazolidin-2-one
CID 4916828
CID 11060611
CID 11060611
(3aS,10aS)-4-ethyl-2-[(4-methoxyphenyl)methyl]-10a-methyl-3,3a-dihydro-1H-pyrrolo[3,4-c][2]benzazepine-5,10-dione
CID 46973930
3-(1,3-benzodioxol-5-yl)-1-benzyl-5-(4-methoxyphenyl)piperidin-4-one
CID 18735551
2-benzyl-4-(4-methoxyphenyl)-4-methyloxazetidin-3-one
CID 14787819
(4R)-3-[(3S,4R)-1-benzyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one
CID 153407374
1-benzyl-3,3-difluoro-4-(4-methylphenyl)pyrrolidine
CID 122380731
7-methoxy-3'-phenylspiro[2H-chromene-3,2'-oxirane]-4-one
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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4'S)-1'-benzyl-4'-(4-methoxyphenyl)-2-phenylspiro[2H-chromene-3,3'-pyrrolidine]-4-one?
The IUPAC name of (2S,3S,4'S)-1'-benzyl-4'-(4-methoxyphenyl)-2-phenylspiro[2H-chromene-3,3'-pyrrolidine]-4-one (CID 11225287) is (2S,3S,4'S)-1'-benzyl-4'-(4-methoxyphenyl)-2-phenylspiro[2H-chromene-3,3'-pyrrolidine]-4-one.
What is the SMILES notation for (2S,3S,4'S)-1'-benzyl-4'-(4-methoxyphenyl)-2-phenylspiro[2H-chromene-3,3'-pyrrolidine]-4-one?
The canonical SMILES for (2S,3S,4'S)-1'-benzyl-4'-(4-methoxyphenyl)-2-phenylspiro[2H-chromene-3,3'-pyrrolidine]-4-one is COc1ccc([C@@H]2CN(Cc3ccccc3)C[C@@]23C(=O)c2ccccc2O[C@H]3c2ccccc2)cc1.
What is the InChIKey of (2S,3S,4'S)-1'-benzyl-4'-(4-methoxyphenyl)-2-phenylspiro[2H-chromene-3,3'-pyrrolidine]-4-one?
The InChIKey is HJEXILRZOOSPNQ-MHDHXZMLSA-N. The full InChI is InChI=1S/C32H29NO3/c1-35-26-18-16-24(17-19-26)28-21-33(20-23-10-4-2-5-11-23)22-32(28)30(34)27-14-8-9-15-29(27)36-31(32)25-12-6-3-7-13-25/h2-19,28,31H,20-22H2,1H3/t28-,31-,32-/m0/s1.
What are the key properties of (2S,3S,4'S)-1'-benzyl-4'-(4-methoxyphenyl)-2-phenylspiro[2H-chromene-3,3'-pyrrolidine]-4-one?
(2S,3S,4'S)-1'-benzyl-4'-(4-methoxyphenyl)-2-phenylspiro[2H-chromene-3,3'-pyrrolidine]-4-one has a molecular weight of 475.59 g/mol, XLogP of 6.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4'S)-1'-benzyl-4'-(4-methoxyphenyl)-2-phenylspiro[2H-chromene-3,3'-pyrrolidine]-4-one is sourced from PubChem (CID 11225287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).