1-[[4-(4-methylphenyl)phenoxy]methyl]-3-nitrobenzene

C20H17NO3 — CID 894550

IUPAC1-[[4-(4-methylphenyl)phenoxy]methyl]-3-nitrobenzene
SMILESCc1ccc(-c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)cc1
InChIInChI=1S/C20H17NO3/c1-15-5-7-17(8-6-15)18-9-11-20(12-10-18)24-14-16-3-2-4-19(13-16)21(22)23/h2-13H,14H2,1H3
InChIKeyCKFNDNTUPYKEEA-UHFFFAOYSA-N
MW319.36 g/mol
LogP5.15
Rot. Bonds5

About 1-[[4-(4-methylphenyl)phenoxy]methyl]-3-nitrobenzene

1-[[4-(4-methylphenyl)phenoxy]methyl]-3-nitrobenzene (PubChem CID 894550) has the molecular formula C20H17NO3 and a molecular weight of 319.36 g/mol. Its IUPAC name is 1-[[4-(4-methylphenyl)phenoxy]methyl]-3-nitrobenzene.

Molecular Properties

Compound Name1-[[4-(4-methylphenyl)phenoxy]methyl]-3-nitrobenzene
PubChem CID894550
Molecular FormulaC20H17NO3
Molecular Weight319.36 g/mol
Exact Mass319.12
IUPAC Name1-[[4-(4-methylphenyl)phenoxy]methyl]-3-nitrobenzene
SMILESCc1ccc(-c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)cc1
InChIInChI=1S/C20H17NO3/c1-15-5-7-17(8-6-15)18-9-11-20(12-10-18)24-14-16-3-2-4-19(13-16)21(22)23/h2-13H,14H2,1H3
InChIKeyCKFNDNTUPYKEEA-UHFFFAOYSA-N
XLogP5.15
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.36
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-nitro-3-[(4-phenylphenoxy)methyl]benzene
CID 58287787
ethane;1-nitro-3-(phenoxymethyl)benzene
CID 142321514
1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene
CID 3841290
1-[4-[(3-nitrophenyl)methoxy]phenyl]ethanone
CID 24695698
1-bromo-2-methyl-4-[(3-nitrophenyl)methoxy]benzene
CID 83132951
4-[(3-nitrophenyl)methoxy]benzenesulfonyl chloride
CID 43108766
1-methyl-4-[(4-nitrophenoxy)methyl]benzene
CID 824912
1-ethyl-3-[(3-nitrophenyl)methoxy]benzene
CID 60627241
4,4,5,5-tetramethyl-2-[4-[(3-nitrophenyl)methoxy]phenyl]-1,3,2-dioxaborolane
CID 165390886
2-[4-[(3-nitrophenyl)methoxy]phenyl]-4,5-dihydro-1H-imidazole
CID 82251895
[3-[(3-nitrophenyl)methoxy]phenyl]methanamine
CID 60880181
1-[(3-fluorophenoxy)methyl]-3-nitrobenzene
CID 60628017

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-methylphenyl)phenoxy]methyl]-3-nitrobenzene?
The IUPAC name of 1-[[4-(4-methylphenyl)phenoxy]methyl]-3-nitrobenzene (CID 894550) is 1-[[4-(4-methylphenyl)phenoxy]methyl]-3-nitrobenzene.
What is the SMILES notation for 1-[[4-(4-methylphenyl)phenoxy]methyl]-3-nitrobenzene?
The canonical SMILES for 1-[[4-(4-methylphenyl)phenoxy]methyl]-3-nitrobenzene is Cc1ccc(-c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)cc1.
What is the InChIKey of 1-[[4-(4-methylphenyl)phenoxy]methyl]-3-nitrobenzene?
The InChIKey is CKFNDNTUPYKEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO3/c1-15-5-7-17(8-6-15)18-9-11-20(12-10-18)24-14-16-3-2-4-19(13-16)21(22)23/h2-13H,14H2,1H3.
What are the key properties of 1-[[4-(4-methylphenyl)phenoxy]methyl]-3-nitrobenzene?
1-[[4-(4-methylphenyl)phenoxy]methyl]-3-nitrobenzene has a molecular weight of 319.36 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-methylphenyl)phenoxy]methyl]-3-nitrobenzene is sourced from PubChem (CID 894550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).