methyl (2'R,3R,3'R,5'R)-5'-(4-methoxyphenyl)-3'-(4-methylphenyl)-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate

C28H27NO5 — CID 139065311

IUPACmethyl (2'R,3R,3'R,5'R)-5'-(4-methoxyphenyl)-3'-(4-methylphenyl)-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate
SMILESCOC(=O)[C@@H]1N[C@H](c2ccc(OC)cc2)[C@@]2(COc3ccccc3C2=O)[C@H]1c1ccc(C)cc1
InChIInChI=1S/C28H27NO5/c1-17-8-10-18(11-9-17)23-24(27(31)33-3)29-25(19-12-14-20(32-2)15-13-19)28(23)16-34-22-7-5-4-6-21(22)26(28)30/h4-15,23-25,29H,16H2,1-3H3/t23-,24+,25+,28+/m0/s1
InChIKeyUXOCOSHXDOWLJV-XVOBZGQLSA-N
MW457.53 g/mol
LogP4.24
Rot. Bonds4

About methyl (2'R,3R,3'R,5'R)-5'-(4-methoxyphenyl)-3'-(4-methylphenyl)-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate

methyl (2'R,3R,3'R,5'R)-5'-(4-methoxyphenyl)-3'-(4-methylphenyl)-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate (PubChem CID 139065311) has the molecular formula C28H27NO5 and a molecular weight of 457.53 g/mol. Its IUPAC name is methyl (2'R,3R,3'R,5'R)-5'-(4-methoxyphenyl)-3'-(4-methylphenyl)-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate.

Molecular Properties

Compound Namemethyl (2'R,3R,3'R,5'R)-5'-(4-methoxyphenyl)-3'-(4-methylphenyl)-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate
PubChem CID139065311
Molecular FormulaC28H27NO5
Molecular Weight457.53 g/mol
Exact Mass457.19
IUPAC Namemethyl (2'R,3R,3'R,5'R)-5'-(4-methoxyphenyl)-3'-(4-methylphenyl)-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate
SMILESCOC(=O)[C@@H]1N[C@H](c2ccc(OC)cc2)[C@@]2(COc3ccccc3C2=O)[C@H]1c1ccc(C)cc1
InChIInChI=1S/C28H27NO5/c1-17-8-10-18(11-9-17)23-24(27(31)33-3)29-25(19-12-14-20(32-2)15-13-19)28(23)16-34-22-7-5-4-6-21(22)26(28)30/h4-15,23-25,29H,16H2,1-3H3/t23-,24+,25+,28+/m0/s1
InChIKeyUXOCOSHXDOWLJV-XVOBZGQLSA-N
XLogP4.24
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2'R,3R,3'R,5'R)-5'-(4-methoxyphenyl)-3'-(4-methylphenyl)-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate with MolForge

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Related Compounds

methyl (2'S,3S,3'S,5'S)-3',5'-bis(4-methoxyphenyl)-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate
CID 101094617
methyl (2'S,3S,3'S,5'S)-5'-(4-chlorophenyl)-3'-(4-nitrophenyl)-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate
CID 101094622
tert-butyl (2'S,3S,3'S,5'R)-5'-(2-chlorophenyl)-4-oxo-3'-phenylspiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate
CID 164679213
(3R,4'S)-4'-(4-methoxyphenyl)spiro[2H-chromene-3,5'-3,4-dihydropyrazole]-4-one
CID 7200676
dimethyl (2R,3S,4S,5R)-4-benzamido-3-(4-methoxyphenyl)-5-phenylpyrrolidine-2,4-dicarboxylate
CID 71665023
(2S,3S,4'S)-1'-benzyl-4'-(4-methoxyphenyl)-2-phenylspiro[2H-chromene-3,3'-pyrrolidine]-4-one
CID 11225287
(3S)-3-(4-methoxyphenyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 1482114
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
methyl 2-(4-methoxyphenyl)-1',3'-dioxospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1-carboxylate
CID 3832569
methyl (2R,3R,5S)-4,4-dicyano-5-(4-methylphenyl)-3-pyridin-3-ylpyrrolidine-2-carboxylate
CID 135026537
3,3-dibromo-7-(4-methoxyphenyl)-2H-chromen-4-one
CID 69402758
(3S,4R)-3-(4-methoxyphenyl)-2-(4-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 8003279

Frequently Asked Questions

What is the IUPAC name of methyl (2'R,3R,3'R,5'R)-5'-(4-methoxyphenyl)-3'-(4-methylphenyl)-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate?
The IUPAC name of methyl (2'R,3R,3'R,5'R)-5'-(4-methoxyphenyl)-3'-(4-methylphenyl)-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate (CID 139065311) is methyl (2'R,3R,3'R,5'R)-5'-(4-methoxyphenyl)-3'-(4-methylphenyl)-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate.
What is the SMILES notation for methyl (2'R,3R,3'R,5'R)-5'-(4-methoxyphenyl)-3'-(4-methylphenyl)-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate?
The canonical SMILES for methyl (2'R,3R,3'R,5'R)-5'-(4-methoxyphenyl)-3'-(4-methylphenyl)-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate is COC(=O)[C@@H]1N[C@H](c2ccc(OC)cc2)[C@@]2(COc3ccccc3C2=O)[C@H]1c1ccc(C)cc1.
What is the InChIKey of methyl (2'R,3R,3'R,5'R)-5'-(4-methoxyphenyl)-3'-(4-methylphenyl)-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate?
The InChIKey is UXOCOSHXDOWLJV-XVOBZGQLSA-N. The full InChI is InChI=1S/C28H27NO5/c1-17-8-10-18(11-9-17)23-24(27(31)33-3)29-25(19-12-14-20(32-2)15-13-19)28(23)16-34-22-7-5-4-6-21(22)26(28)30/h4-15,23-25,29H,16H2,1-3H3/t23-,24+,25+,28+/m0/s1.
What are the key properties of methyl (2'R,3R,3'R,5'R)-5'-(4-methoxyphenyl)-3'-(4-methylphenyl)-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate?
methyl (2'R,3R,3'R,5'R)-5'-(4-methoxyphenyl)-3'-(4-methylphenyl)-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate has a molecular weight of 457.53 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2'R,3R,3'R,5'R)-5'-(4-methoxyphenyl)-3'-(4-methylphenyl)-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate is sourced from PubChem (CID 139065311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).