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

C26H33N3O6 — CID 86306096

IUPAC1-[2-[4-[(2S,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy]ethyl]-4-nitroimidazole
SMILESCOc1ccc(C[C@@H](C)[C@@H](C)Cc2ccc(OCCn3cnc([N+](=O)[O-])c3)c(OC)c2)cc1OC
InChIInChI=1S/C26H33N3O6/c1-18(12-20-6-8-22(32-3)24(14-20)33-4)19(2)13-21-7-9-23(25(15-21)34-5)35-11-10-28-16-26(27-17-28)29(30)31/h6-9,14-19H,10-13H2,1-5H3/t18-,19+/m1/s1
InChIKeyTZXCQAWKAIFRFV-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]-4-nitroimidazole

1-[2-[4-[(2S,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy]ethyl]-4-nitroimidazole (PubChem CID 86306096) 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]-4-nitroimidazole.

Molecular Properties

Compound Name1-[2-[4-[(2S,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy]ethyl]-4-nitroimidazole
PubChem CID86306096
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]-4-nitroimidazole
SMILESCOc1ccc(C[C@@H](C)[C@@H](C)Cc2ccc(OCCn3cnc([N+](=O)[O-])c3)c(OC)c2)cc1OC
InChIInChI=1S/C26H33N3O6/c1-18(12-20-6-8-22(32-3)24(14-20)33-4)19(2)13-21-7-9-23(25(15-21)34-5)35-11-10-28-16-26(27-17-28)29(30)31/h6-9,14-19H,10-13H2,1-5H3/t18-,19+/m1/s1
InChIKeyTZXCQAWKAIFRFV-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-[4-[(2S,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy]ethyl]-2-nitroimidazole
CID 86306097
1-[(4-methoxy-3-nitrophenyl)methyl]-4-nitroimidazole
CID 1424792
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
4-[(2R,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-1,2-dimethoxybenzene
CID 515707
1-(3,4-dimethoxyphenyl)-4-nitroimidazole
CID 53231877
1-[(5-chloro-2-methoxyphenyl)methyl]-4-nitroimidazole
CID 24650224
4-[(2R,3S)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenol
CID 11725068
1-[1-[2-(2-methoxyphenoxy)ethyl]imidazol-4-yl]propan-2-amine
CID 106721116
methyl 2-methyl-3-(4-nitroimidazol-1-yl)propanoate
CID 43538188
methyl 4-(3,4-dimethoxyphenyl)-2-hydroxy-3-methylbutanoate
CID 66289003
3-[4-(2-aminopropyl)-2-methoxyphenoxy]propanamide
CID 60906561
4-(3,4-dimethoxyphenyl)-2-(4-nitroimidazol-1-yl)-6-(trifluoromethyl)pyrimidine
CID 15993278

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(2S,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy]ethyl]-4-nitroimidazole?
The IUPAC name of 1-[2-[4-[(2S,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy]ethyl]-4-nitroimidazole (CID 86306096) is 1-[2-[4-[(2S,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy]ethyl]-4-nitroimidazole.
What is the SMILES notation for 1-[2-[4-[(2S,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy]ethyl]-4-nitroimidazole?
The canonical SMILES for 1-[2-[4-[(2S,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy]ethyl]-4-nitroimidazole is COc1ccc(C[C@@H](C)[C@@H](C)Cc2ccc(OCCn3cnc([N+](=O)[O-])c3)c(OC)c2)cc1OC.
What is the InChIKey of 1-[2-[4-[(2S,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy]ethyl]-4-nitroimidazole?
The InChIKey is TZXCQAWKAIFRFV-MOPGFXCFSA-N. The full InChI is InChI=1S/C26H33N3O6/c1-18(12-20-6-8-22(32-3)24(14-20)33-4)19(2)13-21-7-9-23(25(15-21)34-5)35-11-10-28-16-26(27-17-28)29(30)31/h6-9,14-19H,10-13H2,1-5H3/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]-4-nitroimidazole?
1-[2-[4-[(2S,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy]ethyl]-4-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]-4-nitroimidazole is sourced from PubChem (CID 86306096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).