4-[(3E)-4-[(4-nitrophenoxy)amino]octa-1,3-dien-2-yl]phenol

C20H22N2O4 — CID 89192896

IUPAC4-[(3E)-4-[(4-nitrophenoxy)amino]octa-1,3-dien-2-yl]phenol
SMILESC=C(/C=C(\CCCC)NOc1ccc([N+](=O)[O-])cc1)c1ccc(O)cc1
InChIInChI=1S/C20H22N2O4/c1-3-4-5-17(14-15(2)16-6-10-19(23)11-7-16)21-26-20-12-8-18(9-13-20)22(24)25/h6-14,21,23H,2-5H2,1H3/b17-14+
InChIKeyZETNJAZOORDWEB-SAPNQHFASA-N
MW354.41 g/mol
LogP4.97
Rot. Bonds9

About 4-[(3E)-4-[(4-nitrophenoxy)amino]octa-1,3-dien-2-yl]phenol

4-[(3E)-4-[(4-nitrophenoxy)amino]octa-1,3-dien-2-yl]phenol (PubChem CID 89192896) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 4-[(3E)-4-[(4-nitrophenoxy)amino]octa-1,3-dien-2-yl]phenol.

Molecular Properties

Compound Name4-[(3E)-4-[(4-nitrophenoxy)amino]octa-1,3-dien-2-yl]phenol
PubChem CID89192896
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name4-[(3E)-4-[(4-nitrophenoxy)amino]octa-1,3-dien-2-yl]phenol
SMILESC=C(/C=C(\CCCC)NOc1ccc([N+](=O)[O-])cc1)c1ccc(O)cc1
InChIInChI=1S/C20H22N2O4/c1-3-4-5-17(14-15(2)16-6-10-19(23)11-7-16)21-26-20-12-8-18(9-13-20)22(24)25/h6-14,21,23H,2-5H2,1H3/b17-14+
InChIKeyZETNJAZOORDWEB-SAPNQHFASA-N
XLogP4.97
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 54.97
H-Bond Donors ≤ 52
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-[(3E)-4-[(4-nitrophenoxy)amino]octa-1,3-dien-2-yl]phenol 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-nitro-4-[1-(4-octoxyphenyl)ethenyl]benzene
CID 19835485
4-nitrophenol;1-nonoxynonane
CID 69294501
1-chloropentane;4-nitrophenol
CID 175271620
hexane;4-nitrophenol;pyrene
CID 175425201
N'-[2-(4-nitrophenoxy)acetyl]octanehydrazide
CID 4958800
1-[1-(4-methoxyphenyl)ethenyl]-4-nitrobenzene
CID 14961617
4-nitrophenol
CID 88714583
ethane;1-ethoxy-4-nitrobenzene;methane;1-methoxy-4-nitrobenzene;4-nitrophenol
CID 158868272
N-(4-nitrophenyl)sulfonylpentanamide
CID 162405454
(E)-2-(4-nitrophenyl)-1-phenylhept-1-en-3-one
CID 138971441
ethyl (2E)-2-[(4-nitrophenyl)methylidene]hexanoate
CID 11482800
(4-hydroxyphenyl)-[4-(4-nitrophenoxy)phenyl]methanone
CID 139719116

Frequently Asked Questions

What is the IUPAC name of 4-[(3E)-4-[(4-nitrophenoxy)amino]octa-1,3-dien-2-yl]phenol?
The IUPAC name of 4-[(3E)-4-[(4-nitrophenoxy)amino]octa-1,3-dien-2-yl]phenol (CID 89192896) is 4-[(3E)-4-[(4-nitrophenoxy)amino]octa-1,3-dien-2-yl]phenol.
What is the SMILES notation for 4-[(3E)-4-[(4-nitrophenoxy)amino]octa-1,3-dien-2-yl]phenol?
The canonical SMILES for 4-[(3E)-4-[(4-nitrophenoxy)amino]octa-1,3-dien-2-yl]phenol is C=C(/C=C(\CCCC)NOc1ccc([N+](=O)[O-])cc1)c1ccc(O)cc1.
What is the InChIKey of 4-[(3E)-4-[(4-nitrophenoxy)amino]octa-1,3-dien-2-yl]phenol?
The InChIKey is ZETNJAZOORDWEB-SAPNQHFASA-N. The full InChI is InChI=1S/C20H22N2O4/c1-3-4-5-17(14-15(2)16-6-10-19(23)11-7-16)21-26-20-12-8-18(9-13-20)22(24)25/h6-14,21,23H,2-5H2,1H3/b17-14+.
What are the key properties of 4-[(3E)-4-[(4-nitrophenoxy)amino]octa-1,3-dien-2-yl]phenol?
4-[(3E)-4-[(4-nitrophenoxy)amino]octa-1,3-dien-2-yl]phenol has a molecular weight of 354.41 g/mol, XLogP of 4.97, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E)-4-[(4-nitrophenoxy)amino]octa-1,3-dien-2-yl]phenol is sourced from PubChem (CID 89192896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).