2-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]-1-methylsulfonylimidazole

C19H19N3O6S — CID 110531420

IUPAC2-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]-1-methylsulfonylimidazole
SMILESCOc1cc(-c2nccn2S(C)(=O)=O)cc([N+](=O)[O-])c1OCc1ccc(C)cc1
InChIInChI=1S/C19H19N3O6S/c1-13-4-6-14(7-5-13)12-28-18-16(22(23)24)10-15(11-17(18)27-2)19-20-8-9-21(19)29(3,25)26/h4-11H,12H2,1-3H3
InChIKeyTXHNFPPFZSBNHI-UHFFFAOYSA-N
MW417.44 g/mol
LogP3.16
Rot. Bonds7

About 2-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]-1-methylsulfonylimidazole

2-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]-1-methylsulfonylimidazole (PubChem CID 110531420) has the molecular formula C19H19N3O6S and a molecular weight of 417.44 g/mol. Its IUPAC name is 2-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]-1-methylsulfonylimidazole.

Molecular Properties

Compound Name2-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]-1-methylsulfonylimidazole
PubChem CID110531420
Molecular FormulaC19H19N3O6S
Molecular Weight417.44 g/mol
Exact Mass417.10
IUPAC Name2-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]-1-methylsulfonylimidazole
SMILESCOc1cc(-c2nccn2S(C)(=O)=O)cc([N+](=O)[O-])c1OCc1ccc(C)cc1
InChIInChI=1S/C19H19N3O6S/c1-13-4-6-14(7-5-13)12-28-18-16(22(23)24)10-15(11-17(18)27-2)19-20-8-9-21(19)29(3,25)26/h4-11H,12H2,1-3H3
InChIKeyTXHNFPPFZSBNHI-UHFFFAOYSA-N
XLogP3.16
TPSA113.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.16
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-ethyl-2-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)imidazole
CID 110535624
4-methoxy-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]aniline
CID 110508966
4-chloro-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]aniline
CID 110506111
2-(3,5-dichloro-4-methoxyphenyl)-1-(4-methylphenyl)sulfonylimidazole
CID 110532647
N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-benzimidazol-2-amine
CID 110514842
1-(benzenesulfonyl)-2-(4-ethoxy-3-nitrophenyl)imidazole
CID 110534191
4-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 4005172
N-[(Z)-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-nitropyridin-2-amine
CID 126106267
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-3-(trifluoromethyl)aniline
CID 110841633
4-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 5081901
6-methoxy-5-[(4-methoxyphenyl)methoxy]-8-nitroquinoline
CID 57350827
(Z)-2-(1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]prop-2-enenitrile
CID 110529758

Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]-1-methylsulfonylimidazole?
The IUPAC name of 2-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]-1-methylsulfonylimidazole (CID 110531420) is 2-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]-1-methylsulfonylimidazole.
What is the SMILES notation for 2-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]-1-methylsulfonylimidazole?
The canonical SMILES for 2-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]-1-methylsulfonylimidazole is COc1cc(-c2nccn2S(C)(=O)=O)cc([N+](=O)[O-])c1OCc1ccc(C)cc1.
What is the InChIKey of 2-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]-1-methylsulfonylimidazole?
The InChIKey is TXHNFPPFZSBNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O6S/c1-13-4-6-14(7-5-13)12-28-18-16(22(23)24)10-15(11-17(18)27-2)19-20-8-9-21(19)29(3,25)26/h4-11H,12H2,1-3H3.
What are the key properties of 2-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]-1-methylsulfonylimidazole?
2-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]-1-methylsulfonylimidazole has a molecular weight of 417.44 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]-1-methylsulfonylimidazole is sourced from PubChem (CID 110531420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).