3-tert-butyl-5-[(3-tert-butyl-5-hydroxy-2-methoxyphenyl)-(1-methyl-5-nitroimidazol-2-yl)methyl]-4-methoxyphenol

C27H35N3O6 — CID 21154584

IUPAC3-tert-butyl-5-[(3-tert-butyl-5-hydroxy-2-methoxyphenyl)-(1-methyl-5-nitroimidazol-2-yl)methyl]-4-methoxyphenol
SMILESCOc1c(C(c2cc(O)cc(C(C)(C)C)c2OC)c2ncc([N+](=O)[O-])n2C)cc(O)cc1C(C)(C)C
InChIInChI=1S/C27H35N3O6/c1-26(2,3)19-12-15(31)10-17(23(19)35-8)22(25-28-14-21(29(25)7)30(33)34)18-11-16(32)13-20(24(18)36-9)27(4,5)6/h10-14,22,31-32H,1-9H3
InChIKeyDXYCRJGMMRLKJP-UHFFFAOYSA-N
MW497.59 g/mol
LogP5.53
Rot. Bonds6

About 3-tert-butyl-5-[(3-tert-butyl-5-hydroxy-2-methoxyphenyl)-(1-methyl-5-nitroimidazol-2-yl)methyl]-4-methoxyphenol

3-tert-butyl-5-[(3-tert-butyl-5-hydroxy-2-methoxyphenyl)-(1-methyl-5-nitroimidazol-2-yl)methyl]-4-methoxyphenol (PubChem CID 21154584) has the molecular formula C27H35N3O6 and a molecular weight of 497.59 g/mol. Its IUPAC name is 3-tert-butyl-5-[(3-tert-butyl-5-hydroxy-2-methoxyphenyl)-(1-methyl-5-nitroimidazol-2-yl)methyl]-4-methoxyphenol.

Molecular Properties

Compound Name3-tert-butyl-5-[(3-tert-butyl-5-hydroxy-2-methoxyphenyl)-(1-methyl-5-nitroimidazol-2-yl)methyl]-4-methoxyphenol
PubChem CID21154584
Molecular FormulaC27H35N3O6
Molecular Weight497.59 g/mol
Exact Mass497.25
IUPAC Name3-tert-butyl-5-[(3-tert-butyl-5-hydroxy-2-methoxyphenyl)-(1-methyl-5-nitroimidazol-2-yl)methyl]-4-methoxyphenol
SMILESCOc1c(C(c2cc(O)cc(C(C)(C)C)c2OC)c2ncc([N+](=O)[O-])n2C)cc(O)cc1C(C)(C)C
InChIInChI=1S/C27H35N3O6/c1-26(2,3)19-12-15(31)10-17(23(19)35-8)22(25-28-14-21(29(25)7)30(33)34)18-11-16(32)13-20(24(18)36-9)27(4,5)6/h10-14,22,31-32H,1-9H3
InChIKeyDXYCRJGMMRLKJP-UHFFFAOYSA-N
XLogP5.53
TPSA119.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.59
LogP ≤ 55.53
H-Bond Donors ≤ 52
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

4-tert-butyl-2-[(S)-hydroxy-(1-methyl-5-nitroimidazol-2-yl)methyl]phenol
CID 76967968
1-(deuteriomethyl)-2-methoxy-5-nitroimidazole
CID 169225398
(4,5-dimethyl-1,2,4-triazol-3-yl)-(1-methyl-5-nitroimidazol-2-yl)methanethiol
CID 88840235
3-(1-methyl-5-nitroimidazol-2-yl)prop-2-en-1-ol
CID 131305697
3-tert-butyl-2-methoxy-6-methyl-5-nitroaniline
CID 100936248
1-methyl-5-nitroimidazole-2-carbonyl bromide
CID 54569789
methyl 2-(1-methyl-5-nitroimidazol-2-yl)acetate
CID 10488211
2-[1-[bis(aziridin-1-yl)phosphoryloxy]-2-ethylbutyl]-1-methyl-5-nitroimidazole
CID 135133667
2-[bis(aziridin-1-yl)phosphoryloxy-phenylmethyl]-1-methyl-5-nitroimidazole
CID 135133659
1-[(1-methyl-5-nitroimidazol-2-yl)amino]propan-2-ol
CID 130671451
1-methyl-5-nitroimidazole-2-carboxylic acid;hydrochloride
CID 70636535
N,N-dimethyl-5-nitro-2-propan-2-ylimidazole-1-carboxamide
CID 4591079

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[(3-tert-butyl-5-hydroxy-2-methoxyphenyl)-(1-methyl-5-nitroimidazol-2-yl)methyl]-4-methoxyphenol?
The IUPAC name of 3-tert-butyl-5-[(3-tert-butyl-5-hydroxy-2-methoxyphenyl)-(1-methyl-5-nitroimidazol-2-yl)methyl]-4-methoxyphenol (CID 21154584) is 3-tert-butyl-5-[(3-tert-butyl-5-hydroxy-2-methoxyphenyl)-(1-methyl-5-nitroimidazol-2-yl)methyl]-4-methoxyphenol.
What is the SMILES notation for 3-tert-butyl-5-[(3-tert-butyl-5-hydroxy-2-methoxyphenyl)-(1-methyl-5-nitroimidazol-2-yl)methyl]-4-methoxyphenol?
The canonical SMILES for 3-tert-butyl-5-[(3-tert-butyl-5-hydroxy-2-methoxyphenyl)-(1-methyl-5-nitroimidazol-2-yl)methyl]-4-methoxyphenol is COc1c(C(c2cc(O)cc(C(C)(C)C)c2OC)c2ncc([N+](=O)[O-])n2C)cc(O)cc1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-5-[(3-tert-butyl-5-hydroxy-2-methoxyphenyl)-(1-methyl-5-nitroimidazol-2-yl)methyl]-4-methoxyphenol?
The InChIKey is DXYCRJGMMRLKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O6/c1-26(2,3)19-12-15(31)10-17(23(19)35-8)22(25-28-14-21(29(25)7)30(33)34)18-11-16(32)13-20(24(18)36-9)27(4,5)6/h10-14,22,31-32H,1-9H3.
What are the key properties of 3-tert-butyl-5-[(3-tert-butyl-5-hydroxy-2-methoxyphenyl)-(1-methyl-5-nitroimidazol-2-yl)methyl]-4-methoxyphenol?
3-tert-butyl-5-[(3-tert-butyl-5-hydroxy-2-methoxyphenyl)-(1-methyl-5-nitroimidazol-2-yl)methyl]-4-methoxyphenol has a molecular weight of 497.59 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[(3-tert-butyl-5-hydroxy-2-methoxyphenyl)-(1-methyl-5-nitroimidazol-2-yl)methyl]-4-methoxyphenol is sourced from PubChem (CID 21154584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).