(2,6-dimethyl-3-nitrophenyl)-(2,3,4-trimethoxy-6-methylphenyl)methanone

C19H21NO6 — CID 22671380

IUPAC(2,6-dimethyl-3-nitrophenyl)-(2,3,4-trimethoxy-6-methylphenyl)methanone
SMILESCOc1cc(C)c(C(=O)c2c(C)ccc([N+](=O)[O-])c2C)c(OC)c1OC
InChIInChI=1S/C19H21NO6/c1-10-7-8-13(20(22)23)12(3)15(10)17(21)16-11(2)9-14(24-4)18(25-5)19(16)26-6/h7-9H,1-6H3
InChIKeyXMILMPUBPHAMEK-UHFFFAOYSA-N
MW359.38 g/mol
LogP3.78
Rot. Bonds6

About (2,6-dimethyl-3-nitrophenyl)-(2,3,4-trimethoxy-6-methylphenyl)methanone

(2,6-dimethyl-3-nitrophenyl)-(2,3,4-trimethoxy-6-methylphenyl)methanone (PubChem CID 22671380) has the molecular formula C19H21NO6 and a molecular weight of 359.38 g/mol. Its IUPAC name is (2,6-dimethyl-3-nitrophenyl)-(2,3,4-trimethoxy-6-methylphenyl)methanone.

Molecular Properties

Compound Name(2,6-dimethyl-3-nitrophenyl)-(2,3,4-trimethoxy-6-methylphenyl)methanone
PubChem CID22671380
Molecular FormulaC19H21NO6
Molecular Weight359.38 g/mol
Exact Mass359.14
IUPAC Name(2,6-dimethyl-3-nitrophenyl)-(2,3,4-trimethoxy-6-methylphenyl)methanone
SMILESCOc1cc(C)c(C(=O)c2c(C)ccc([N+](=O)[O-])c2C)c(OC)c1OC
InChIInChI=1S/C19H21NO6/c1-10-7-8-13(20(22)23)12(3)15(10)17(21)16-11(2)9-14(24-4)18(25-5)19(16)26-6/h7-9H,1-6H3
InChIKeyXMILMPUBPHAMEK-UHFFFAOYSA-N
XLogP3.78
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(3-methoxy-2,6-dimethylphenyl)-(2,3,4-trimethoxy-6-methylphenyl)methanone
CID 22671386
(3-bromo-2-methoxy-6-methylphenyl)-(2,3,4-trimethoxy-6-methylphenyl)methanone
CID 18185404
methyl 2,3,4-trimethoxy-6-nitrobenzoate
CID 623208
[3-methyl-2-(2,3,4-trimethoxy-6-methylbenzoyl)phenyl] acetate
CID 22671378
2,6-dimethyl-3-nitrobenzamide
CID 118992531
1,2-dimethoxy-4-nitronaphthalene
CID 12579212
1,2,3-trimethoxy-5-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]benzene
CID 10616322
6-methoxy-2-methyl-3-nitrophenol
CID 10058181
(E)-3-(4-methyl-3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 51170420
(3,4-dimethoxy-6-methyl-2-phenylmethoxyphenyl)-(2,6-dimethylphenyl)methanone
CID 22719952
methyl 2,3-dimethyl-6-nitrobenzoate
CID 134648368
(E)-3-(3,4-dimethoxy-5-nitrophenyl)prop-2-enoyl chloride
CID 118892493

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethyl-3-nitrophenyl)-(2,3,4-trimethoxy-6-methylphenyl)methanone?
The IUPAC name of (2,6-dimethyl-3-nitrophenyl)-(2,3,4-trimethoxy-6-methylphenyl)methanone (CID 22671380) is (2,6-dimethyl-3-nitrophenyl)-(2,3,4-trimethoxy-6-methylphenyl)methanone.
What is the SMILES notation for (2,6-dimethyl-3-nitrophenyl)-(2,3,4-trimethoxy-6-methylphenyl)methanone?
The canonical SMILES for (2,6-dimethyl-3-nitrophenyl)-(2,3,4-trimethoxy-6-methylphenyl)methanone is COc1cc(C)c(C(=O)c2c(C)ccc([N+](=O)[O-])c2C)c(OC)c1OC.
What is the InChIKey of (2,6-dimethyl-3-nitrophenyl)-(2,3,4-trimethoxy-6-methylphenyl)methanone?
The InChIKey is XMILMPUBPHAMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO6/c1-10-7-8-13(20(22)23)12(3)15(10)17(21)16-11(2)9-14(24-4)18(25-5)19(16)26-6/h7-9H,1-6H3.
What are the key properties of (2,6-dimethyl-3-nitrophenyl)-(2,3,4-trimethoxy-6-methylphenyl)methanone?
(2,6-dimethyl-3-nitrophenyl)-(2,3,4-trimethoxy-6-methylphenyl)methanone has a molecular weight of 359.38 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethyl-3-nitrophenyl)-(2,3,4-trimethoxy-6-methylphenyl)methanone is sourced from PubChem (CID 22671380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).