3-aminooxy-2-(3-methylbut-2-enyl)-6-[(3E)-4-(3-nitrophenyl)buta-1,3-dien-2-yl]phenol

C21H22N2O4 — CID 142960817

IUPAC3-aminooxy-2-(3-methylbut-2-enyl)-6-[(3E)-4-(3-nitrophenyl)buta-1,3-dien-2-yl]phenol
SMILESC=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc(ON)c(CC=C(C)C)c1O
InChIInChI=1S/C21H22N2O4/c1-14(2)7-10-19-20(27-22)12-11-18(21(19)24)15(3)8-9-16-5-4-6-17(13-16)23(25)26/h4-9,11-13,24H,3,10,22H2,1-2H3/b9-8+
InChIKeyNPWYPMYDWAGDLL-CMDGGOBGSA-N
MW366.42 g/mol
LogP4.79
Rot. Bonds7

About 3-aminooxy-2-(3-methylbut-2-enyl)-6-[(3E)-4-(3-nitrophenyl)buta-1,3-dien-2-yl]phenol

3-aminooxy-2-(3-methylbut-2-enyl)-6-[(3E)-4-(3-nitrophenyl)buta-1,3-dien-2-yl]phenol (PubChem CID 142960817) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 3-aminooxy-2-(3-methylbut-2-enyl)-6-[(3E)-4-(3-nitrophenyl)buta-1,3-dien-2-yl]phenol.

Molecular Properties

Compound Name3-aminooxy-2-(3-methylbut-2-enyl)-6-[(3E)-4-(3-nitrophenyl)buta-1,3-dien-2-yl]phenol
PubChem CID142960817
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name3-aminooxy-2-(3-methylbut-2-enyl)-6-[(3E)-4-(3-nitrophenyl)buta-1,3-dien-2-yl]phenol
SMILESC=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc(ON)c(CC=C(C)C)c1O
InChIInChI=1S/C21H22N2O4/c1-14(2)7-10-19-20(27-22)12-11-18(21(19)24)15(3)8-9-16-5-4-6-17(13-16)23(25)26/h4-9,11-13,24H,3,10,22H2,1-2H3/b9-8+
InChIKeyNPWYPMYDWAGDLL-CMDGGOBGSA-N
XLogP4.79
TPSA98.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylbut-2-enyl)-5-[2-(3-nitrophenyl)ethenyl]benzene-1,3-diol
CID 91068687
[4-[3-(3-nitrophenyl)prop-2-enoyloxymethyl]phenyl]methyl 3-(3-nitrophenyl)prop-2-enoate
CID 4573484
prop-2-enyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 15299253
3-(3-nitrophenyl)prop-2-enamide
CID 692292
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
(E)-N-(2-bromoprop-2-enyl)-3-(3-nitrophenyl)prop-2-enamide
CID 47439285
N,N-diethyl-3-(3-nitrophenyl)prop-2-enamide
CID 692295
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7542809
(4-chlorophenyl)methyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2240580
(E)-1-[4-[3-(dimethylamino)propoxy]naphthalen-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 110178012
3-(3-nitrophenyl)-1-(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one
CID 2776718
3-(3-nitrophenyl)prop-2-en-1-ol
CID 53401716

Frequently Asked Questions

What is the IUPAC name of 3-aminooxy-2-(3-methylbut-2-enyl)-6-[(3E)-4-(3-nitrophenyl)buta-1,3-dien-2-yl]phenol?
The IUPAC name of 3-aminooxy-2-(3-methylbut-2-enyl)-6-[(3E)-4-(3-nitrophenyl)buta-1,3-dien-2-yl]phenol (CID 142960817) is 3-aminooxy-2-(3-methylbut-2-enyl)-6-[(3E)-4-(3-nitrophenyl)buta-1,3-dien-2-yl]phenol.
What is the SMILES notation for 3-aminooxy-2-(3-methylbut-2-enyl)-6-[(3E)-4-(3-nitrophenyl)buta-1,3-dien-2-yl]phenol?
The canonical SMILES for 3-aminooxy-2-(3-methylbut-2-enyl)-6-[(3E)-4-(3-nitrophenyl)buta-1,3-dien-2-yl]phenol is C=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc(ON)c(CC=C(C)C)c1O.
What is the InChIKey of 3-aminooxy-2-(3-methylbut-2-enyl)-6-[(3E)-4-(3-nitrophenyl)buta-1,3-dien-2-yl]phenol?
The InChIKey is NPWYPMYDWAGDLL-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-14(2)7-10-19-20(27-22)12-11-18(21(19)24)15(3)8-9-16-5-4-6-17(13-16)23(25)26/h4-9,11-13,24H,3,10,22H2,1-2H3/b9-8+.
What are the key properties of 3-aminooxy-2-(3-methylbut-2-enyl)-6-[(3E)-4-(3-nitrophenyl)buta-1,3-dien-2-yl]phenol?
3-aminooxy-2-(3-methylbut-2-enyl)-6-[(3E)-4-(3-nitrophenyl)buta-1,3-dien-2-yl]phenol has a molecular weight of 366.42 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminooxy-2-(3-methylbut-2-enyl)-6-[(3E)-4-(3-nitrophenyl)buta-1,3-dien-2-yl]phenol is sourced from PubChem (CID 142960817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).