4-(6-bromo-3-methoxy-2,4-dimethylphenyl)-2-methoxy-1,3-dimethyl-5-nitrobenzene

C18H20BrNO4 — CID 86169618

IUPAC4-(6-bromo-3-methoxy-2,4-dimethylphenyl)-2-methoxy-1,3-dimethyl-5-nitrobenzene
SMILESCOc1c(C)cc(Br)c(-c2c([N+](=O)[O-])cc(C)c(OC)c2C)c1C
InChIInChI=1S/C18H20BrNO4/c1-9-7-13(19)15(11(3)17(9)23-5)16-12(4)18(24-6)10(2)8-14(16)20(21)22/h7-8H,1-6H3
InChIKeyQSGWSHQZSCEILI-UHFFFAOYSA-N
MW394.27 g/mol
LogP5.28
Rot. Bonds4

About 4-(6-bromo-3-methoxy-2,4-dimethylphenyl)-2-methoxy-1,3-dimethyl-5-nitrobenzene

4-(6-bromo-3-methoxy-2,4-dimethylphenyl)-2-methoxy-1,3-dimethyl-5-nitrobenzene (PubChem CID 86169618) has the molecular formula C18H20BrNO4 and a molecular weight of 394.27 g/mol. Its IUPAC name is 4-(6-bromo-3-methoxy-2,4-dimethylphenyl)-2-methoxy-1,3-dimethyl-5-nitrobenzene.

Molecular Properties

Compound Name4-(6-bromo-3-methoxy-2,4-dimethylphenyl)-2-methoxy-1,3-dimethyl-5-nitrobenzene
PubChem CID86169618
Molecular FormulaC18H20BrNO4
Molecular Weight394.27 g/mol
Exact Mass393.06
IUPAC Name4-(6-bromo-3-methoxy-2,4-dimethylphenyl)-2-methoxy-1,3-dimethyl-5-nitrobenzene
SMILESCOc1c(C)cc(Br)c(-c2c([N+](=O)[O-])cc(C)c(OC)c2C)c1C
InChIInChI=1S/C18H20BrNO4/c1-9-7-13(19)15(11(3)17(9)23-5)16-12(4)18(24-6)10(2)8-14(16)20(21)22/h7-8H,1-6H3
InChIKeyQSGWSHQZSCEILI-UHFFFAOYSA-N
XLogP5.28
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.27
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-3-methoxy-2,4-dimethylphenyl)-2-methoxy-1,3-dimethyl-5-nitrobenzene?
The IUPAC name of 4-(6-bromo-3-methoxy-2,4-dimethylphenyl)-2-methoxy-1,3-dimethyl-5-nitrobenzene (CID 86169618) is 4-(6-bromo-3-methoxy-2,4-dimethylphenyl)-2-methoxy-1,3-dimethyl-5-nitrobenzene.
What is the SMILES notation for 4-(6-bromo-3-methoxy-2,4-dimethylphenyl)-2-methoxy-1,3-dimethyl-5-nitrobenzene?
The canonical SMILES for 4-(6-bromo-3-methoxy-2,4-dimethylphenyl)-2-methoxy-1,3-dimethyl-5-nitrobenzene is COc1c(C)cc(Br)c(-c2c([N+](=O)[O-])cc(C)c(OC)c2C)c1C.
What is the InChIKey of 4-(6-bromo-3-methoxy-2,4-dimethylphenyl)-2-methoxy-1,3-dimethyl-5-nitrobenzene?
The InChIKey is QSGWSHQZSCEILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO4/c1-9-7-13(19)15(11(3)17(9)23-5)16-12(4)18(24-6)10(2)8-14(16)20(21)22/h7-8H,1-6H3.
What are the key properties of 4-(6-bromo-3-methoxy-2,4-dimethylphenyl)-2-methoxy-1,3-dimethyl-5-nitrobenzene?
4-(6-bromo-3-methoxy-2,4-dimethylphenyl)-2-methoxy-1,3-dimethyl-5-nitrobenzene has a molecular weight of 394.27 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-3-methoxy-2,4-dimethylphenyl)-2-methoxy-1,3-dimethyl-5-nitrobenzene is sourced from PubChem (CID 86169618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).