(2S,3R)-2,3-bis(3,4-dimethoxyphenyl)-1-[dimethyl(phenyl)silyl]-4-nitrobutan-1-one

C28H33NO7Si — CID 71544646

IUPAC(2S,3R)-2,3-bis(3,4-dimethoxyphenyl)-1-[dimethyl(phenyl)silyl]-4-nitrobutan-1-one
SMILESCOc1ccc([C@@H](C(=O)[Si](C)(C)c2ccccc2)[C@@H](C[N+](=O)[O-])c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C28H33NO7Si/c1-33-23-14-12-19(16-25(23)35-3)22(18-29(31)32)27(20-13-15-24(34-2)26(17-20)36-4)28(30)37(5,6)21-10-8-7-9-11-21/h7-17,22,27H,18H2,1-6H3/t22-,27+/m0/s1
InChIKeyKOBIEODHXWJGRO-WXVAWEFUSA-N
MW523.66 g/mol
LogP4.59
Rot. Bonds12

About (2S,3R)-2,3-bis(3,4-dimethoxyphenyl)-1-[dimethyl(phenyl)silyl]-4-nitrobutan-1-one

(2S,3R)-2,3-bis(3,4-dimethoxyphenyl)-1-[dimethyl(phenyl)silyl]-4-nitrobutan-1-one (PubChem CID 71544646) has the molecular formula C28H33NO7Si and a molecular weight of 523.66 g/mol. Its IUPAC name is (2S,3R)-2,3-bis(3,4-dimethoxyphenyl)-1-[dimethyl(phenyl)silyl]-4-nitrobutan-1-one.

Molecular Properties

Compound Name(2S,3R)-2,3-bis(3,4-dimethoxyphenyl)-1-[dimethyl(phenyl)silyl]-4-nitrobutan-1-one
PubChem CID71544646
Molecular FormulaC28H33NO7Si
Molecular Weight523.66 g/mol
Exact Mass523.20
IUPAC Name(2S,3R)-2,3-bis(3,4-dimethoxyphenyl)-1-[dimethyl(phenyl)silyl]-4-nitrobutan-1-one
SMILESCOc1ccc([C@@H](C(=O)[Si](C)(C)c2ccccc2)[C@@H](C[N+](=O)[O-])c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C28H33NO7Si/c1-33-23-14-12-19(16-25(23)35-3)22(18-29(31)32)27(20-13-15-24(34-2)26(17-20)36-4)28(30)37(5,6)21-10-8-7-9-11-21/h7-17,22,27H,18H2,1-6H3/t22-,27+/m0/s1
InChIKeyKOBIEODHXWJGRO-WXVAWEFUSA-N
XLogP4.59
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.66
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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

(2S,3R)-3-(3-chlorophenyl)-1-[dimethyl(phenyl)silyl]-4-nitro-2-phenylbutan-1-one
CID 71546621
dimethyl 2-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]propanedioate
CID 3123293
methyl (2R,3S)-2-acetyl-3-(3,4-dimethoxyphenyl)-4-nitrobutanoate
CID 7357128
(2S,3R)-4-nitro-2,3-diphenyl-1-trimethylsilylbutan-1-one
CID 71546472
ethyl 2-cyano-3-(3,4-dimethoxyphenyl)-4-nitrobutanoate
CID 15207830
(4S)-4-(3,4-dimethoxyphenyl)-5-nitropentan-2-one
CID 46201853
1,2-dimethoxy-4-[(1S)-1-(3-methoxyphenyl)-2-nitroethyl]benzene
CID 57381128
2-(3,4-dimethoxyphenyl)-4-nitrobutanoic acid
CID 70050014
5-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine
CID 177380622
methyl (3R,4S)-4-(4-methoxyphenyl)-5-nitro-3-phenylpentanoate
CID 102173330
(2R,3S)-2-(4-methoxyphenyl)-N-methyl-4-nitro-3-phenylbutanamide
CID 102496979
4-(1-hydroxy-2-nitroethyl)-2-methoxyphenol
CID 15664685

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2,3-bis(3,4-dimethoxyphenyl)-1-[dimethyl(phenyl)silyl]-4-nitrobutan-1-one?
The IUPAC name of (2S,3R)-2,3-bis(3,4-dimethoxyphenyl)-1-[dimethyl(phenyl)silyl]-4-nitrobutan-1-one (CID 71544646) is (2S,3R)-2,3-bis(3,4-dimethoxyphenyl)-1-[dimethyl(phenyl)silyl]-4-nitrobutan-1-one.
What is the SMILES notation for (2S,3R)-2,3-bis(3,4-dimethoxyphenyl)-1-[dimethyl(phenyl)silyl]-4-nitrobutan-1-one?
The canonical SMILES for (2S,3R)-2,3-bis(3,4-dimethoxyphenyl)-1-[dimethyl(phenyl)silyl]-4-nitrobutan-1-one is COc1ccc([C@@H](C(=O)[Si](C)(C)c2ccccc2)[C@@H](C[N+](=O)[O-])c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of (2S,3R)-2,3-bis(3,4-dimethoxyphenyl)-1-[dimethyl(phenyl)silyl]-4-nitrobutan-1-one?
The InChIKey is KOBIEODHXWJGRO-WXVAWEFUSA-N. The full InChI is InChI=1S/C28H33NO7Si/c1-33-23-14-12-19(16-25(23)35-3)22(18-29(31)32)27(20-13-15-24(34-2)26(17-20)36-4)28(30)37(5,6)21-10-8-7-9-11-21/h7-17,22,27H,18H2,1-6H3/t22-,27+/m0/s1.
What are the key properties of (2S,3R)-2,3-bis(3,4-dimethoxyphenyl)-1-[dimethyl(phenyl)silyl]-4-nitrobutan-1-one?
(2S,3R)-2,3-bis(3,4-dimethoxyphenyl)-1-[dimethyl(phenyl)silyl]-4-nitrobutan-1-one has a molecular weight of 523.66 g/mol, XLogP of 4.59, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2,3-bis(3,4-dimethoxyphenyl)-1-[dimethyl(phenyl)silyl]-4-nitrobutan-1-one is sourced from PubChem (CID 71544646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).