1-[(Z)-3-bromo-4-(4-methoxyphenoxy)but-2-enoxy]-4-nitrobenzene

C17H16BrNO5 — CID 122234621

IUPAC1-[(Z)-3-bromo-4-(4-methoxyphenoxy)but-2-enoxy]-4-nitrobenzene
SMILESCOc1ccc(OC/C(Br)=C/COc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H16BrNO5/c1-22-15-6-8-17(9-7-15)24-12-13(18)10-11-23-16-4-2-14(3-5-16)19(20)21/h2-10H,11-12H2,1H3/b13-10-
InChIKeyKUWZCFCIISPBHW-RAXLEYEMSA-N
MW394.22 g/mol
LogP4.34
Rot. Bonds8

About 1-[(Z)-3-bromo-4-(4-methoxyphenoxy)but-2-enoxy]-4-nitrobenzene

1-[(Z)-3-bromo-4-(4-methoxyphenoxy)but-2-enoxy]-4-nitrobenzene (PubChem CID 122234621) has the molecular formula C17H16BrNO5 and a molecular weight of 394.22 g/mol. Its IUPAC name is 1-[(Z)-3-bromo-4-(4-methoxyphenoxy)but-2-enoxy]-4-nitrobenzene.

Molecular Properties

Compound Name1-[(Z)-3-bromo-4-(4-methoxyphenoxy)but-2-enoxy]-4-nitrobenzene
PubChem CID122234621
Molecular FormulaC17H16BrNO5
Molecular Weight394.22 g/mol
Exact Mass393.02
IUPAC Name1-[(Z)-3-bromo-4-(4-methoxyphenoxy)but-2-enoxy]-4-nitrobenzene
SMILESCOc1ccc(OC/C(Br)=C/COc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H16BrNO5/c1-22-15-6-8-17(9-7-15)24-12-13(18)10-11-23-16-4-2-14(3-5-16)19(20)21/h2-10H,11-12H2,1H3/b13-10-
InChIKeyKUWZCFCIISPBHW-RAXLEYEMSA-N
XLogP4.34
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.22
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(Z)-3-bromo-4-(4-methoxyphenoxy)but-2-enoxy]-4-nitrobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methoxy-3-(4-nitrophenoxy)propan-2-one
CID 107508000
1-chloroethanol;1-methoxy-4-nitrobenzene
CID 145362894
ethane;1-ethoxy-4-nitrobenzene;methane;1-methoxy-4-nitrobenzene;4-nitrophenol
CID 158868272
2-(4-methoxyphenoxy)-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3307651
1-(3-methoxyphenyl)-2-(4-nitrophenoxy)ethanone
CID 898904
(4-nitrophenyl) 3-[[2-(4-methoxyphenoxy)acetyl]amino]propanoate
CID 19195677
1-[(E)-7-methoxy-3,7-dimethyloct-2-enoxy]-4-nitrobenzene
CID 13359126
1-[1-(4-methoxyphenyl)ethenyl]-4-nitrobenzene
CID 14961617
(2Z,4E)-3-(4-methoxyphenyl)-5-(4-nitrophenyl)penta-2,4-dienal
CID 121374011
N-butan-2-yl-N-methyl-2-(4-nitrophenoxy)acetamide
CID 75872502
1-(4-methoxyphenoxy)butane-2,3-dione
CID 69127399
(E)-2-methyl-5-(4-nitrophenoxy)pent-2-enoic acid
CID 66808063

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-3-bromo-4-(4-methoxyphenoxy)but-2-enoxy]-4-nitrobenzene?
The IUPAC name of 1-[(Z)-3-bromo-4-(4-methoxyphenoxy)but-2-enoxy]-4-nitrobenzene (CID 122234621) is 1-[(Z)-3-bromo-4-(4-methoxyphenoxy)but-2-enoxy]-4-nitrobenzene.
What is the SMILES notation for 1-[(Z)-3-bromo-4-(4-methoxyphenoxy)but-2-enoxy]-4-nitrobenzene?
The canonical SMILES for 1-[(Z)-3-bromo-4-(4-methoxyphenoxy)but-2-enoxy]-4-nitrobenzene is COc1ccc(OC/C(Br)=C/COc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-[(Z)-3-bromo-4-(4-methoxyphenoxy)but-2-enoxy]-4-nitrobenzene?
The InChIKey is KUWZCFCIISPBHW-RAXLEYEMSA-N. The full InChI is InChI=1S/C17H16BrNO5/c1-22-15-6-8-17(9-7-15)24-12-13(18)10-11-23-16-4-2-14(3-5-16)19(20)21/h2-10H,11-12H2,1H3/b13-10-.
What are the key properties of 1-[(Z)-3-bromo-4-(4-methoxyphenoxy)but-2-enoxy]-4-nitrobenzene?
1-[(Z)-3-bromo-4-(4-methoxyphenoxy)but-2-enoxy]-4-nitrobenzene has a molecular weight of 394.22 g/mol, XLogP of 4.34, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-3-bromo-4-(4-methoxyphenoxy)but-2-enoxy]-4-nitrobenzene is sourced from PubChem (CID 122234621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).