1-[2-[4-[(2S,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy]ethyl]-2-nitroimidazole

C26H33N3O6 — CID 86306097

IUPAC1-[2-[4-[(2S,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy]ethyl]-2-nitroimidazole
SMILESCOc1ccc(C[C@@H](C)[C@@H](C)Cc2ccc(OCCn3ccnc3[N+](=O)[O-])c(OC)c2)cc1OC
InChIInChI=1S/C26H33N3O6/c1-18(14-20-6-8-22(32-3)24(16-20)33-4)19(2)15-21-7-9-23(25(17-21)34-5)35-13-12-28-11-10-27-26(28)29(30)31/h6-11,16-19H,12-15H2,1-5H3/t18-,19+/m1/s1
InChIKeyGIUAHMJROLGHGX-MOPGFXCFSA-N
MW483.57 g/mol
LogP4.95
Rot. Bonds13

About 1-[2-[4-[(2S,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy]ethyl]-2-nitroimidazole

1-[2-[4-[(2S,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy]ethyl]-2-nitroimidazole (PubChem CID 86306097) has the molecular formula C26H33N3O6 and a molecular weight of 483.57 g/mol. Its IUPAC name is 1-[2-[4-[(2S,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy]ethyl]-2-nitroimidazole.

Molecular Properties

Compound Name1-[2-[4-[(2S,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy]ethyl]-2-nitroimidazole
PubChem CID86306097
Molecular FormulaC26H33N3O6
Molecular Weight483.57 g/mol
Exact Mass483.24
IUPAC Name1-[2-[4-[(2S,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy]ethyl]-2-nitroimidazole
SMILESCOc1ccc(C[C@@H](C)[C@@H](C)Cc2ccc(OCCn3ccnc3[N+](=O)[O-])c(OC)c2)cc1OC
InChIInChI=1S/C26H33N3O6/c1-18(14-20-6-8-22(32-3)24(16-20)33-4)19(2)15-21-7-9-23(25(17-21)34-5)35-13-12-28-11-10-27-26(28)29(30)31/h6-11,16-19H,12-15H2,1-5H3/t18-,19+/m1/s1
InChIKeyGIUAHMJROLGHGX-MOPGFXCFSA-N
XLogP4.95
TPSA97.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-[2-[2-[5-[(2R,3S)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-nitroimidazole
CID 86724822
1-[2-[4-[(2S,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy]ethyl]-4-nitroimidazole
CID 86306096
4-[(2R,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-1,2-dimethoxybenzene
CID 515707
(1R)-1-[2-[2-(2-methylimidazol-1-yl)ethoxy]-5-nitrophenyl]ethanol
CID 104890022
2-[4-methoxy-3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]ethanamine
CID 61493364
1-ethyl-2-nitroimidazole
CID 19802537
methyl 3-(2-nitroimidazol-1-yl)propanoate
CID 15749951
4-[(2R,3S)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenol
CID 11725068
1-[2-(3,4-dimethoxyphenyl)ethyl]imidazole-2-carbonitrile
CID 167905632
methyl 4-(3,4-dimethoxyphenyl)-2-hydroxy-3-methylbutanoate
CID 66289003
3-[4-(2-aminopropyl)-2-methoxyphenoxy]propanamide
CID 60906561
(2R)-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-nitropentan-2-ol
CID 130384639

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(2S,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy]ethyl]-2-nitroimidazole?
The IUPAC name of 1-[2-[4-[(2S,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy]ethyl]-2-nitroimidazole (CID 86306097) is 1-[2-[4-[(2S,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy]ethyl]-2-nitroimidazole.
What is the SMILES notation for 1-[2-[4-[(2S,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy]ethyl]-2-nitroimidazole?
The canonical SMILES for 1-[2-[4-[(2S,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy]ethyl]-2-nitroimidazole is COc1ccc(C[C@@H](C)[C@@H](C)Cc2ccc(OCCn3ccnc3[N+](=O)[O-])c(OC)c2)cc1OC.
What is the InChIKey of 1-[2-[4-[(2S,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy]ethyl]-2-nitroimidazole?
The InChIKey is GIUAHMJROLGHGX-MOPGFXCFSA-N. The full InChI is InChI=1S/C26H33N3O6/c1-18(14-20-6-8-22(32-3)24(16-20)33-4)19(2)15-21-7-9-23(25(17-21)34-5)35-13-12-28-11-10-27-26(28)29(30)31/h6-11,16-19H,12-15H2,1-5H3/t18-,19+/m1/s1.
What are the key properties of 1-[2-[4-[(2S,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy]ethyl]-2-nitroimidazole?
1-[2-[4-[(2S,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy]ethyl]-2-nitroimidazole has a molecular weight of 483.57 g/mol, XLogP of 4.95, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(2S,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy]ethyl]-2-nitroimidazole is sourced from PubChem (CID 86306097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).