1-[[2-methyl-2-(4-nitrophenyl)propoxy]methyl]-3-phenoxybenzene

C23H23NO4 — CID 3067149

IUPAC1-[[2-methyl-2-(4-nitrophenyl)propoxy]methyl]-3-phenoxybenzene
SMILESCC(C)(COCc1cccc(Oc2ccccc2)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H23NO4/c1-23(2,19-11-13-20(14-12-19)24(25)26)17-27-16-18-7-6-10-22(15-18)28-21-8-4-3-5-9-21/h3-15H,16-17H2,1-2H3
InChIKeyCCHSHIJIBWVNFN-UHFFFAOYSA-N
MW377.44 g/mol
LogP5.88
Rot. Bonds8

About 1-[[2-methyl-2-(4-nitrophenyl)propoxy]methyl]-3-phenoxybenzene

1-[[2-methyl-2-(4-nitrophenyl)propoxy]methyl]-3-phenoxybenzene (PubChem CID 3067149) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is 1-[[2-methyl-2-(4-nitrophenyl)propoxy]methyl]-3-phenoxybenzene.

Molecular Properties

Compound Name1-[[2-methyl-2-(4-nitrophenyl)propoxy]methyl]-3-phenoxybenzene
PubChem CID3067149
Molecular FormulaC23H23NO4
Molecular Weight377.44 g/mol
Exact Mass377.16
IUPAC Name1-[[2-methyl-2-(4-nitrophenyl)propoxy]methyl]-3-phenoxybenzene
SMILESCC(C)(COCc1cccc(Oc2ccccc2)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H23NO4/c1-23(2,19-11-13-20(14-12-19)24(25)26)17-27-16-18-7-6-10-22(15-18)28-21-8-4-3-5-9-21/h3-15H,16-17H2,1-2H3
InChIKeyCCHSHIJIBWVNFN-UHFFFAOYSA-N
XLogP5.88
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.44
LogP ≤ 55.88
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 1-[[2-methyl-2-(4-nitrophenyl)propoxy]methyl]-3-phenoxybenzene?
The IUPAC name of 1-[[2-methyl-2-(4-nitrophenyl)propoxy]methyl]-3-phenoxybenzene (CID 3067149) is 1-[[2-methyl-2-(4-nitrophenyl)propoxy]methyl]-3-phenoxybenzene.
What is the SMILES notation for 1-[[2-methyl-2-(4-nitrophenyl)propoxy]methyl]-3-phenoxybenzene?
The canonical SMILES for 1-[[2-methyl-2-(4-nitrophenyl)propoxy]methyl]-3-phenoxybenzene is CC(C)(COCc1cccc(Oc2ccccc2)c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[[2-methyl-2-(4-nitrophenyl)propoxy]methyl]-3-phenoxybenzene?
The InChIKey is CCHSHIJIBWVNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4/c1-23(2,19-11-13-20(14-12-19)24(25)26)17-27-16-18-7-6-10-22(15-18)28-21-8-4-3-5-9-21/h3-15H,16-17H2,1-2H3.
What are the key properties of 1-[[2-methyl-2-(4-nitrophenyl)propoxy]methyl]-3-phenoxybenzene?
1-[[2-methyl-2-(4-nitrophenyl)propoxy]methyl]-3-phenoxybenzene has a molecular weight of 377.44 g/mol, XLogP of 5.88, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-methyl-2-(4-nitrophenyl)propoxy]methyl]-3-phenoxybenzene is sourced from PubChem (CID 3067149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).