[2-[(1E,4E)-5-(4-nitrophenyl)-3-oxopenta-1,4-dienyl]phenyl] dihydrogen phosphite

C17H14NO6P — CID 175027496

IUPAC[2-[(1E,4E)-5-(4-nitrophenyl)-3-oxopenta-1,4-dienyl]phenyl] dihydrogen phosphite
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)/C=C/c1ccccc1OP(O)O
InChIInChI=1S/C17H14NO6P/c19-16(11-7-13-5-9-15(10-6-13)18(20)21)12-8-14-3-1-2-4-17(14)24-25(22)23/h1-12,22-23H/b11-7+,12-8+
InChIKeyLXLDTKREDJQCMD-MKICQXMISA-N
MW359.27 g/mol
LogP3.48
Rot. Bonds7

About [2-[(1E,4E)-5-(4-nitrophenyl)-3-oxopenta-1,4-dienyl]phenyl] dihydrogen phosphite

[2-[(1E,4E)-5-(4-nitrophenyl)-3-oxopenta-1,4-dienyl]phenyl] dihydrogen phosphite (PubChem CID 175027496) has the molecular formula C17H14NO6P and a molecular weight of 359.27 g/mol. Its IUPAC name is [2-[(1E,4E)-5-(4-nitrophenyl)-3-oxopenta-1,4-dienyl]phenyl] dihydrogen phosphite.

Molecular Properties

Compound Name[2-[(1E,4E)-5-(4-nitrophenyl)-3-oxopenta-1,4-dienyl]phenyl] dihydrogen phosphite
PubChem CID175027496
Molecular FormulaC17H14NO6P
Molecular Weight359.27 g/mol
Exact Mass359.06
IUPAC Name[2-[(1E,4E)-5-(4-nitrophenyl)-3-oxopenta-1,4-dienyl]phenyl] dihydrogen phosphite
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)/C=C/c1ccccc1OP(O)O
InChIInChI=1S/C17H14NO6P/c19-16(11-7-13-5-9-15(10-6-13)18(20)21)12-8-14-3-1-2-4-17(14)24-25(22)23/h1-12,22-23H/b11-7+,12-8+
InChIKeyLXLDTKREDJQCMD-MKICQXMISA-N
XLogP3.48
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.27
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-(4-nitrophenyl)-5-(2-quinazolin-4-yloxyphenyl)penta-1,4-dien-3-one
CID 141329882
(1E,4E)-1-(4-methylphenyl)-5-(4-nitrophenyl)penta-1,4-dien-3-one
CID 13188494
(E)-1-(2-methoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 19566928
phenyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 8765455
[2-[(E)-3-[2-(4-nitrobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 126035920
(Z)-4-(4-nitrophenyl)but-3-en-2-one
CID 11769342
1,5-bis(2-nitrophenyl)penta-1,4-dien-3-one
CID 91254443
(E)-N-(4-nitrophenyl)-3-(2-propoxyphenyl)prop-2-enamide
CID 19204245
3-(4-fluorophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5235335
[(1S)-2-oxo-1,2-diphenylethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852487
4-(4-nitrophenyl)-2-oxobut-3-enoic acid
CID 71363247
(E)-N,3-bis(4-nitrophenyl)prop-2-enamide
CID 6147286

Frequently Asked Questions

What is the IUPAC name of [2-[(1E,4E)-5-(4-nitrophenyl)-3-oxopenta-1,4-dienyl]phenyl] dihydrogen phosphite?
The IUPAC name of [2-[(1E,4E)-5-(4-nitrophenyl)-3-oxopenta-1,4-dienyl]phenyl] dihydrogen phosphite (CID 175027496) is [2-[(1E,4E)-5-(4-nitrophenyl)-3-oxopenta-1,4-dienyl]phenyl] dihydrogen phosphite.
What is the SMILES notation for [2-[(1E,4E)-5-(4-nitrophenyl)-3-oxopenta-1,4-dienyl]phenyl] dihydrogen phosphite?
The canonical SMILES for [2-[(1E,4E)-5-(4-nitrophenyl)-3-oxopenta-1,4-dienyl]phenyl] dihydrogen phosphite is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)/C=C/c1ccccc1OP(O)O.
What is the InChIKey of [2-[(1E,4E)-5-(4-nitrophenyl)-3-oxopenta-1,4-dienyl]phenyl] dihydrogen phosphite?
The InChIKey is LXLDTKREDJQCMD-MKICQXMISA-N. The full InChI is InChI=1S/C17H14NO6P/c19-16(11-7-13-5-9-15(10-6-13)18(20)21)12-8-14-3-1-2-4-17(14)24-25(22)23/h1-12,22-23H/b11-7+,12-8+.
What are the key properties of [2-[(1E,4E)-5-(4-nitrophenyl)-3-oxopenta-1,4-dienyl]phenyl] dihydrogen phosphite?
[2-[(1E,4E)-5-(4-nitrophenyl)-3-oxopenta-1,4-dienyl]phenyl] dihydrogen phosphite has a molecular weight of 359.27 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1E,4E)-5-(4-nitrophenyl)-3-oxopenta-1,4-dienyl]phenyl] dihydrogen phosphite is sourced from PubChem (CID 175027496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).