1-[1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-2-[1-[(4-methoxyphenyl)methoxy]-2-oxoethyl]-4-oxoazetidin-3-yl]ethyl (4-nitrophenyl)methyl carbonate

C40H42N2O11 — CID 88721958

IUPAC1-[1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-2-[1-[(4-methoxyphenyl)methoxy]-2-oxoethyl]-4-oxoazetidin-3-yl]ethyl (4-nitrophenyl)methyl carbonate
SMILESCOc1ccc(COC(C=O)C2C(C(C)OC(=O)OCc3ccc([N+](=O)[O-])cc3)C(=O)N2C(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C40H42N2O11/c1-26(53-40(45)52-25-29-5-13-31(14-6-29)42(46)47)37-38(36(23-43)51-24-30-11-19-35(50-4)20-12-30)41(39(37)44)32(21-27-7-15-33(48-2)16-8-27)22-28-9-17-34(49-3)18-10-28/h5-20,23,26,32,36-38H,21-22,24-25H2,1-4H3
InChIKeyBRZDPSPTVUNKAD-UHFFFAOYSA-N
MW726.78 g/mol
LogP6.13
Rot. Bonds18

About 1-[1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-2-[1-[(4-methoxyphenyl)methoxy]-2-oxoethyl]-4-oxoazetidin-3-yl]ethyl (4-nitrophenyl)methyl carbonate

1-[1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-2-[1-[(4-methoxyphenyl)methoxy]-2-oxoethyl]-4-oxoazetidin-3-yl]ethyl (4-nitrophenyl)methyl carbonate (PubChem CID 88721958) has the molecular formula C40H42N2O11 and a molecular weight of 726.78 g/mol. Its IUPAC name is 1-[1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-2-[1-[(4-methoxyphenyl)methoxy]-2-oxoethyl]-4-oxoazetidin-3-yl]ethyl (4-nitrophenyl)methyl carbonate.

Molecular Properties

Compound Name1-[1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-2-[1-[(4-methoxyphenyl)methoxy]-2-oxoethyl]-4-oxoazetidin-3-yl]ethyl (4-nitrophenyl)methyl carbonate
PubChem CID88721958
Molecular FormulaC40H42N2O11
Molecular Weight726.78 g/mol
Exact Mass726.28
IUPAC Name1-[1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-2-[1-[(4-methoxyphenyl)methoxy]-2-oxoethyl]-4-oxoazetidin-3-yl]ethyl (4-nitrophenyl)methyl carbonate
SMILESCOc1ccc(COC(C=O)C2C(C(C)OC(=O)OCc3ccc([N+](=O)[O-])cc3)C(=O)N2C(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C40H42N2O11/c1-26(53-40(45)52-25-29-5-13-31(14-6-29)42(46)47)37-38(36(23-43)51-24-30-11-19-35(50-4)20-12-30)41(39(37)44)32(21-27-7-15-33(48-2)16-8-27)22-28-9-17-34(49-3)18-10-28/h5-20,23,26,32,36-38H,21-22,24-25H2,1-4H3
InChIKeyBRZDPSPTVUNKAD-UHFFFAOYSA-N
XLogP6.13
TPSA152.97 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500726.78
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl [(1R)-1-[(2R,3S)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-2-[(2R)-3-dimethylsilyloxy-4,4-dimethylpentan-2-yl]-4-oxoazetidin-3-yl]ethyl] carbonate
CID 173413439
benzyl [(1R)-1-[(2S,3S)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-2-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-4-oxoazetidin-3-yl]ethyl] carbonate
CID 67796524
[(1R)-1-[(2S,3S)-2-(1-benzhydrylsilyloxyprop-1-enyl)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-4-oxoazetidin-3-yl]ethyl] benzyl carbonate
CID 154478941
methyl 2-[(3S)-2-chloro-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
CID 154478302
(4-nitrophenyl)methyl 3-[[(2R,3S)-1-(3-methylbutan-2-yl)-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-2-yl]methyl]but-3-enoate
CID 88725088
benzyl [(1R)-1-[(3S,4S)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-2-oxo-4-(2,2,5-trimethyl-5-silyloxyhex-3-en-3-yl)azetidin-3-yl]ethyl] carbonate
CID 154317029
(4-nitrophenyl)methyl 2-hydroxy-2-[(2R,3S)-2-[1-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-2-oxopropyl]-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]acetate
CID 57017486
(4-nitrobenzoyl) (5R,6S)-6-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 151037664
(4-nitrophenyl)methyl 4,4-dimethyl-2-[(2R,3S)-2-methylsulfanyl-3-[(1S)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-3-oxopentanoate
CID 11410979
[(1S)-1-[(2R,3S)-2-(2-hydroxyethyl)-4-oxoazetidin-3-yl]ethyl] (4-nitrophenyl)methyl carbonate
CID 56606203
1-[2-[1-(hydroxymethyl)cyclopropyl]-4-oxoazetidin-3-yl]ethyl (4-nitrophenyl)methyl carbonate
CID 70552714
benzyl 1-[(2S,3S)-1-[bis(4-methoxyphenyl)methyl]-2-(1-chloropropan-2-yl)-4-oxoazetidin-3-yl]ethyl carbonate
CID 70356313

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-2-[1-[(4-methoxyphenyl)methoxy]-2-oxoethyl]-4-oxoazetidin-3-yl]ethyl (4-nitrophenyl)methyl carbonate?
The IUPAC name of 1-[1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-2-[1-[(4-methoxyphenyl)methoxy]-2-oxoethyl]-4-oxoazetidin-3-yl]ethyl (4-nitrophenyl)methyl carbonate (CID 88721958) is 1-[1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-2-[1-[(4-methoxyphenyl)methoxy]-2-oxoethyl]-4-oxoazetidin-3-yl]ethyl (4-nitrophenyl)methyl carbonate.
What is the SMILES notation for 1-[1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-2-[1-[(4-methoxyphenyl)methoxy]-2-oxoethyl]-4-oxoazetidin-3-yl]ethyl (4-nitrophenyl)methyl carbonate?
The canonical SMILES for 1-[1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-2-[1-[(4-methoxyphenyl)methoxy]-2-oxoethyl]-4-oxoazetidin-3-yl]ethyl (4-nitrophenyl)methyl carbonate is COc1ccc(COC(C=O)C2C(C(C)OC(=O)OCc3ccc([N+](=O)[O-])cc3)C(=O)N2C(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)cc1.
What is the InChIKey of 1-[1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-2-[1-[(4-methoxyphenyl)methoxy]-2-oxoethyl]-4-oxoazetidin-3-yl]ethyl (4-nitrophenyl)methyl carbonate?
The InChIKey is BRZDPSPTVUNKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N2O11/c1-26(53-40(45)52-25-29-5-13-31(14-6-29)42(46)47)37-38(36(23-43)51-24-30-11-19-35(50-4)20-12-30)41(39(37)44)32(21-27-7-15-33(48-2)16-8-27)22-28-9-17-34(49-3)18-10-28/h5-20,23,26,32,36-38H,21-22,24-25H2,1-4H3.
What are the key properties of 1-[1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-2-[1-[(4-methoxyphenyl)methoxy]-2-oxoethyl]-4-oxoazetidin-3-yl]ethyl (4-nitrophenyl)methyl carbonate?
1-[1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-2-[1-[(4-methoxyphenyl)methoxy]-2-oxoethyl]-4-oxoazetidin-3-yl]ethyl (4-nitrophenyl)methyl carbonate has a molecular weight of 726.78 g/mol, XLogP of 6.13, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-2-[1-[(4-methoxyphenyl)methoxy]-2-oxoethyl]-4-oxoazetidin-3-yl]ethyl (4-nitrophenyl)methyl carbonate is sourced from PubChem (CID 88721958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).