benzyl 3-[2-[2-(furan-2-yl)ethenyl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]-4-oxo-2,5-diphenylimidazolidine-1-carboxylate

C39H33N3O6 — CID 54572215

IUPACbenzyl 3-[2-[2-(furan-2-yl)ethenyl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]-4-oxo-2,5-diphenylimidazolidine-1-carboxylate
SMILESCOc1ccc(N2C(=O)C(N3C(=O)C(c4ccccc4)N(C(=O)OCc4ccccc4)C3c3ccccc3)C2C=Cc2ccco2)cc1
InChIInChI=1S/C39H33N3O6/c1-46-31-21-19-30(20-22-31)40-33(24-23-32-18-11-25-47-32)35(38(40)44)41-36(29-16-9-4-10-17-29)42(34(37(41)43)28-14-7-3-8-15-28)39(45)48-26-27-12-5-2-6-13-27/h2-25,33-36H,26H2,1H3
InChIKeyZYCSINJPQWHWDY-UHFFFAOYSA-N
MW639.71 g/mol
LogP7.01
Rot. Bonds9

About benzyl 3-[2-[2-(furan-2-yl)ethenyl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]-4-oxo-2,5-diphenylimidazolidine-1-carboxylate

benzyl 3-[2-[2-(furan-2-yl)ethenyl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]-4-oxo-2,5-diphenylimidazolidine-1-carboxylate (PubChem CID 54572215) has the molecular formula C39H33N3O6 and a molecular weight of 639.71 g/mol. Its IUPAC name is benzyl 3-[2-[2-(furan-2-yl)ethenyl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]-4-oxo-2,5-diphenylimidazolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[2-[2-(furan-2-yl)ethenyl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]-4-oxo-2,5-diphenylimidazolidine-1-carboxylate
PubChem CID54572215
Molecular FormulaC39H33N3O6
Molecular Weight639.71 g/mol
Exact Mass639.24
IUPAC Namebenzyl 3-[2-[2-(furan-2-yl)ethenyl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]-4-oxo-2,5-diphenylimidazolidine-1-carboxylate
SMILESCOc1ccc(N2C(=O)C(N3C(=O)C(c4ccccc4)N(C(=O)OCc4ccccc4)C3c3ccccc3)C2C=Cc2ccco2)cc1
InChIInChI=1S/C39H33N3O6/c1-46-31-21-19-30(20-22-31)40-33(24-23-32-18-11-25-47-32)35(38(40)44)41-36(29-16-9-4-10-17-29)42(34(37(41)43)28-14-7-3-8-15-28)39(45)48-26-27-12-5-2-6-13-27/h2-25,33-36H,26H2,1H3
InChIKeyZYCSINJPQWHWDY-UHFFFAOYSA-N
XLogP7.01
TPSA92.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.71
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 4-oxo-3-[2-oxo-4-(2-phenylethenyl)azetidin-3-yl]-2,5-diphenylimidazolidine-1-carboxylate
CID 54506734
methyl (3S,4R)-3-[(E)-2-(furan-2-yl)ethenyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-4-phenylazetidine-3-carboxylate
CID 164682721
methyl (2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylmethoxyazetidine-2-carboxylate
CID 100915474
(2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylmethoxyazetidine-2-carbaldehyde
CID 10403184
benzyl (2R,5R)-2-(4-methoxyphenyl)-5-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 102084081
benzyl (2R,5S)-2-(4-methoxyphenyl)-5-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 102084082
3-(furan-2-carbonyl)-4-hydroxy-1-(4-methoxyphenyl)-2-(3-methylphenyl)-2H-pyrrol-5-one
CID 108584255
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate
CID 3984156
(3Z,4R)-1-(4-methoxyphenyl)-4-phenyl-3-prop-2-enylideneazetidin-2-one
CID 101494314
3-methoxy-1-(4-methoxyphenyl)-4-[(E)-2-phenylethenyl]azetidin-2-one
CID 14738029
dimethyl (2R,5R)-1-(4-methoxyphenyl)-2,5-diphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 9499901
4-benzylimino-1-(4-methoxyphenyl)-5-phenylimidazolidin-2-one
CID 135581773

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2-[2-(furan-2-yl)ethenyl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]-4-oxo-2,5-diphenylimidazolidine-1-carboxylate?
The IUPAC name of benzyl 3-[2-[2-(furan-2-yl)ethenyl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]-4-oxo-2,5-diphenylimidazolidine-1-carboxylate (CID 54572215) is benzyl 3-[2-[2-(furan-2-yl)ethenyl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]-4-oxo-2,5-diphenylimidazolidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[2-[2-(furan-2-yl)ethenyl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]-4-oxo-2,5-diphenylimidazolidine-1-carboxylate?
The canonical SMILES for benzyl 3-[2-[2-(furan-2-yl)ethenyl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]-4-oxo-2,5-diphenylimidazolidine-1-carboxylate is COc1ccc(N2C(=O)C(N3C(=O)C(c4ccccc4)N(C(=O)OCc4ccccc4)C3c3ccccc3)C2C=Cc2ccco2)cc1.
What is the InChIKey of benzyl 3-[2-[2-(furan-2-yl)ethenyl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]-4-oxo-2,5-diphenylimidazolidine-1-carboxylate?
The InChIKey is ZYCSINJPQWHWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33N3O6/c1-46-31-21-19-30(20-22-31)40-33(24-23-32-18-11-25-47-32)35(38(40)44)41-36(29-16-9-4-10-17-29)42(34(37(41)43)28-14-7-3-8-15-28)39(45)48-26-27-12-5-2-6-13-27/h2-25,33-36H,26H2,1H3.
What are the key properties of benzyl 3-[2-[2-(furan-2-yl)ethenyl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]-4-oxo-2,5-diphenylimidazolidine-1-carboxylate?
benzyl 3-[2-[2-(furan-2-yl)ethenyl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]-4-oxo-2,5-diphenylimidazolidine-1-carboxylate has a molecular weight of 639.71 g/mol, XLogP of 7.01, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[2-[2-(furan-2-yl)ethenyl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]-4-oxo-2,5-diphenylimidazolidine-1-carboxylate is sourced from PubChem (CID 54572215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).