1-[4-(1-bromoethyl)phenyl]-2-(4-nitrophenoxy)benzene

C20H16BrNO3 — CID 67843561

IUPAC1-[4-(1-bromoethyl)phenyl]-2-(4-nitrophenoxy)benzene
SMILESCC(Br)c1ccc(-c2ccccc2Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H16BrNO3/c1-14(21)15-6-8-16(9-7-15)19-4-2-3-5-20(19)25-18-12-10-17(11-13-18)22(23)24/h2-14H,1H3
InChIKeyNEZMTXWMDRUEFA-UHFFFAOYSA-N
MW398.26 g/mol
LogP6.51
Rot. Bonds5

About 1-[4-(1-bromoethyl)phenyl]-2-(4-nitrophenoxy)benzene

1-[4-(1-bromoethyl)phenyl]-2-(4-nitrophenoxy)benzene (PubChem CID 67843561) has the molecular formula C20H16BrNO3 and a molecular weight of 398.26 g/mol. Its IUPAC name is 1-[4-(1-bromoethyl)phenyl]-2-(4-nitrophenoxy)benzene.

Molecular Properties

Compound Name1-[4-(1-bromoethyl)phenyl]-2-(4-nitrophenoxy)benzene
PubChem CID67843561
Molecular FormulaC20H16BrNO3
Molecular Weight398.26 g/mol
Exact Mass397.03
IUPAC Name1-[4-(1-bromoethyl)phenyl]-2-(4-nitrophenoxy)benzene
SMILESCC(Br)c1ccc(-c2ccccc2Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H16BrNO3/c1-14(21)15-6-8-16(9-7-15)19-4-2-3-5-20(19)25-18-12-10-17(11-13-18)22(23)24/h2-14H,1H3
InChIKeyNEZMTXWMDRUEFA-UHFFFAOYSA-N
XLogP6.51
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.26
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-2-(4-nitrophenoxy)-1-phenylbenzene
CID 155192060
(2S)-2-[2-(4-nitrophenyl)phenoxy]propanenitrile
CID 124674572
2-(4-nitrophenoxy)cyclohepta-2,4,6-trien-1-one
CID 71333814
(1R)-1-[4-(4-nitrophenoxy)phenyl]ethanamine
CID 78938194
1-(4-nitrophenyl)-2-[2-[2-[2-(4-nitrophenyl)phenyl]phenyl]phenyl]benzene
CID 102592061
[2-(4-nitrophenyl)phenyl] hydrogen carbonate
CID 54291059
2,4-dimethoxy-1-(4-nitrophenyl)benzene
CID 59205838
1-[2-(4-nitrophenoxy)phenyl]ethanone
CID 7040232
4-(5-nitro-2-phenylphenoxy)phenol
CID 70376187
1,4-bis(2-phenoxyphenyl)benzene
CID 57271203
N-methyl-1-[2-(4-nitrophenoxy)phenyl]methanamine
CID 54915610
(1R)-1-[2-fluoro-6-(4-nitrophenoxy)phenyl]ethanamine
CID 63369973

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-bromoethyl)phenyl]-2-(4-nitrophenoxy)benzene?
The IUPAC name of 1-[4-(1-bromoethyl)phenyl]-2-(4-nitrophenoxy)benzene (CID 67843561) is 1-[4-(1-bromoethyl)phenyl]-2-(4-nitrophenoxy)benzene.
What is the SMILES notation for 1-[4-(1-bromoethyl)phenyl]-2-(4-nitrophenoxy)benzene?
The canonical SMILES for 1-[4-(1-bromoethyl)phenyl]-2-(4-nitrophenoxy)benzene is CC(Br)c1ccc(-c2ccccc2Oc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-[4-(1-bromoethyl)phenyl]-2-(4-nitrophenoxy)benzene?
The InChIKey is NEZMTXWMDRUEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrNO3/c1-14(21)15-6-8-16(9-7-15)19-4-2-3-5-20(19)25-18-12-10-17(11-13-18)22(23)24/h2-14H,1H3.
What are the key properties of 1-[4-(1-bromoethyl)phenyl]-2-(4-nitrophenoxy)benzene?
1-[4-(1-bromoethyl)phenyl]-2-(4-nitrophenoxy)benzene has a molecular weight of 398.26 g/mol, XLogP of 6.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-bromoethyl)phenyl]-2-(4-nitrophenoxy)benzene is sourced from PubChem (CID 67843561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).