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

C40H34ClNO5 — CID 101210558

IUPACmethyl (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
SMILESCOC(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@]2(C(=O)c3ccccc3O[C@H]2c2ccccc2)[C@H](c2ccc(OC)cc2)N1Cc1ccccc1
InChIInChI=1S/C40H34ClNO5/c1-45-31-23-19-28(20-24-31)36-40(37(43)32-15-9-10-16-33(32)47-38(40)29-13-7-4-8-14-29)34(27-17-21-30(41)22-18-27)35(39(44)46-2)42(36)25-26-11-5-3-6-12-26/h3-24,34-36,38H,25H2,1-2H3/t34-,35+,36+,38+,40-/m1/s1
InChIKeyNCXGUUUMDMEAJX-HDCUPSSOSA-N
MW644.17 g/mol
LogP8.23
Rot. Bonds7

About 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

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 (PubChem CID 101210558) has the molecular formula C40H34ClNO5 and a molecular weight of 644.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID101210558
Molecular FormulaC40H34ClNO5
Molecular Weight644.17 g/mol
Exact Mass643.21
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@]2(C(=O)c3ccccc3O[C@H]2c2ccccc2)[C@H](c2ccc(OC)cc2)N1Cc1ccccc1
InChIInChI=1S/C40H34ClNO5/c1-45-31-23-19-28(20-24-31)36-40(37(43)32-15-9-10-16-33(32)47-38(40)29-13-7-4-8-14-29)34(27-17-21-30(41)22-18-27)35(39(44)46-2)42(36)25-26-11-5-3-6-12-26/h3-24,34-36,38H,25H2,1-2H3/t34-,35+,36+,38+,40-/m1/s1
InChIKeyNCXGUUUMDMEAJX-HDCUPSSOSA-N
XLogP8.23
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.17
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

(2S,3S,4'S)-1'-benzyl-4'-(4-methoxyphenyl)-2-phenylspiro[2H-chromene-3,3'-pyrrolidine]-4-one
CID 11225287
4'-(4-chlorophenyl)-3'-(4-methoxyphenyl)-2-phenylspiro[2H-chromene-3,5'-4H-1,2-oxazole]-4-one
CID 101271227
(2S,3R,4'S)-4'-(4-chlorophenyl)-2-phenylspiro[2H-chromene-3,5'-3,4-dihydropyrazole]-4-one
CID 98388068
methyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate
CID 23243948
3-benzyl-4-hydroxy-4,5-bis(4-methoxyphenyl)-1,3-oxazolidin-2-one
CID 4916828
methyl (2'S,3S,3'S,5'S)-3',5'-bis(4-methoxyphenyl)-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate
CID 101094617
ethyl (2S,3R)-1-benzyl-3-(4-methoxyphenyl)aziridine-2-carboxylate
CID 101067614
(1S,3aR,6aR)-1-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 6555579
CID 11060611
CID 11060611
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
(3S,4S)-2-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 24813389
3-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-phenyl-2,3-dihydrochromen-4-one
CID 23910632

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@]2(C(=O)c3ccccc3O[C@H]2c2ccccc2)[C@H](c2ccc(OC)cc2)N1Cc1ccccc1.
What is the InChIKey of 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?
The InChIKey is NCXGUUUMDMEAJX-HDCUPSSOSA-N. The full InChI is InChI=1S/C40H34ClNO5/c1-45-31-23-19-28(20-24-31)36-40(37(43)32-15-9-10-16-33(32)47-38(40)29-13-7-4-8-14-29)34(27-17-21-30(41)22-18-27)35(39(44)46-2)42(36)25-26-11-5-3-6-12-26/h3-24,34-36,38H,25H2,1-2H3/t34-,35+,36+,38+,40-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 644.17 g/mol, XLogP of 8.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101210558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).