1,2,3-trimethoxy-5-[(4-methoxy-3-nitrophenyl)methyl]benzene

C17H19NO6 — CID 46226502

IUPAC1,2,3-trimethoxy-5-[(4-methoxy-3-nitrophenyl)methyl]benzene
SMILESCOc1ccc(Cc2cc(OC)c(OC)c(OC)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H19NO6/c1-21-14-6-5-11(8-13(14)18(19)20)7-12-9-15(22-2)17(24-4)16(10-12)23-3/h5-6,8-10H,7H2,1-4H3
InChIKeyWRVNKHBWDIKJCH-UHFFFAOYSA-N
MW333.34 g/mol
LogP3.22
Rot. Bonds7

About 1,2,3-trimethoxy-5-[(4-methoxy-3-nitrophenyl)methyl]benzene

1,2,3-trimethoxy-5-[(4-methoxy-3-nitrophenyl)methyl]benzene (PubChem CID 46226502) has the molecular formula C17H19NO6 and a molecular weight of 333.34 g/mol. Its IUPAC name is 1,2,3-trimethoxy-5-[(4-methoxy-3-nitrophenyl)methyl]benzene.

Molecular Properties

Compound Name1,2,3-trimethoxy-5-[(4-methoxy-3-nitrophenyl)methyl]benzene
PubChem CID46226502
Molecular FormulaC17H19NO6
Molecular Weight333.34 g/mol
Exact Mass333.12
IUPAC Name1,2,3-trimethoxy-5-[(4-methoxy-3-nitrophenyl)methyl]benzene
SMILESCOc1ccc(Cc2cc(OC)c(OC)c(OC)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H19NO6/c1-21-14-6-5-11(8-13(14)18(19)20)7-12-9-15(22-2)17(24-4)16(10-12)23-3/h5-6,8-10H,7H2,1-4H3
InChIKeyWRVNKHBWDIKJCH-UHFFFAOYSA-N
XLogP3.22
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 53.22
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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Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethoxy-5-[(4-methoxy-3-nitrophenyl)methyl]benzene?
The IUPAC name of 1,2,3-trimethoxy-5-[(4-methoxy-3-nitrophenyl)methyl]benzene (CID 46226502) is 1,2,3-trimethoxy-5-[(4-methoxy-3-nitrophenyl)methyl]benzene.
What is the SMILES notation for 1,2,3-trimethoxy-5-[(4-methoxy-3-nitrophenyl)methyl]benzene?
The canonical SMILES for 1,2,3-trimethoxy-5-[(4-methoxy-3-nitrophenyl)methyl]benzene is COc1ccc(Cc2cc(OC)c(OC)c(OC)c2)cc1[N+](=O)[O-].
What is the InChIKey of 1,2,3-trimethoxy-5-[(4-methoxy-3-nitrophenyl)methyl]benzene?
The InChIKey is WRVNKHBWDIKJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO6/c1-21-14-6-5-11(8-13(14)18(19)20)7-12-9-15(22-2)17(24-4)16(10-12)23-3/h5-6,8-10H,7H2,1-4H3.
What are the key properties of 1,2,3-trimethoxy-5-[(4-methoxy-3-nitrophenyl)methyl]benzene?
1,2,3-trimethoxy-5-[(4-methoxy-3-nitrophenyl)methyl]benzene has a molecular weight of 333.34 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethoxy-5-[(4-methoxy-3-nitrophenyl)methyl]benzene is sourced from PubChem (CID 46226502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).