[(2E,4Z)-3-[5-(3-dihydroxyphosphanyloxy-4-hydroxy-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]-4,5-dimethylhepta-2,4-dien-2-yl]-hydroxyazanium

C17H22N4O8P+ — CID 169210943

IUPAC[(2E,4Z)-3-[5-(3-dihydroxyphosphanyloxy-4-hydroxy-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]-4,5-dimethylhepta-2,4-dien-2-yl]-hydroxyazanium
SMILESCC/C(C)=C(C)\C(=C(\C)[NH2+]O)c1noc(-c2cc(OP(O)O)c(O)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C17H21N4O8P/c1-5-8(2)9(3)14(10(4)19-23)16-18-17(28-20-16)11-6-12(21(24)25)15(22)13(7-11)29-30(26)27/h6-7,19,22-23,26-27H,5H2,1-4H3/p+1/b9-8-,14-10+
InChIKeyRTPKQOZFNWSJHZ-MYSCJDEHSA-O
MW441.36 g/mol
LogP2.37
Rot. Bonds8

About [(2E,4Z)-3-[5-(3-dihydroxyphosphanyloxy-4-hydroxy-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]-4,5-dimethylhepta-2,4-dien-2-yl]-hydroxyazanium

[(2E,4Z)-3-[5-(3-dihydroxyphosphanyloxy-4-hydroxy-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]-4,5-dimethylhepta-2,4-dien-2-yl]-hydroxyazanium (PubChem CID 169210943) has the molecular formula C17H22N4O8P+ and a molecular weight of 441.36 g/mol. Its IUPAC name is [(2E,4Z)-3-[5-(3-dihydroxyphosphanyloxy-4-hydroxy-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]-4,5-dimethylhepta-2,4-dien-2-yl]-hydroxyazanium.

Molecular Properties

Compound Name[(2E,4Z)-3-[5-(3-dihydroxyphosphanyloxy-4-hydroxy-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]-4,5-dimethylhepta-2,4-dien-2-yl]-hydroxyazanium
PubChem CID169210943
Molecular FormulaC17H22N4O8P+
Molecular Weight441.36 g/mol
Exact Mass441.12
IUPAC Name[(2E,4Z)-3-[5-(3-dihydroxyphosphanyloxy-4-hydroxy-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]-4,5-dimethylhepta-2,4-dien-2-yl]-hydroxyazanium
SMILESCC/C(C)=C(C)\C(=C(\C)[NH2+]O)c1noc(-c2cc(OP(O)O)c(O)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C17H21N4O8P/c1-5-8(2)9(3)14(10(4)19-23)16-18-17(28-20-16)11-6-12(21(24)25)15(22)13(7-11)29-30(26)27/h6-7,19,22-23,26-27H,5H2,1-4H3/p+1/b9-8-,14-10+
InChIKeyRTPKQOZFNWSJHZ-MYSCJDEHSA-O
XLogP2.37
TPSA188.82 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.36
LogP ≤ 52.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

5-[3-[(3Z)-2,5-dichloro-4,6-dimethylhepta-1,3,5-trien-3-yl]-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 136988307
4-[3-[(1Z,3E)-1,4-dichloro-1-(hydroxyamino)-3,5-dimethylhexa-1,3,5-trien-2-yl]-1,2,4-oxadiazol-5-yl]-2-hydroxy-6-nitrophenolate
CID 169210938
5-[3-[3-(4-hydroxyphenyl)propyl]-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 142496931
5-[3-(3,4-difluoro-5-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 142496891
5-[3-[(3,4-dihydroxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 142496898
5-(3,4-dimethoxy-5-nitrophenyl)-3-(4-iodo-3-methoxyphenyl)-1,2,4-oxadiazole
CID 142497006
4-bromo-5-[2-[5-(3,4-dihydroxy-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethyl]benzene-1,2,3-triol
CID 142496716
5-[3-(3-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 142496865
5-(3,4-dimethoxy-5-nitrophenyl)-3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole
CID 142496914
5-[3-(2-bromo-5-chloro-4,6-dimethoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 136627482
3-[2-[5-(3,4-dihydroxy-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-1-benzothiophene-5,6-diol
CID 142496844
5-[3-(5-hydroxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 142497013

Frequently Asked Questions

What is the IUPAC name of [(2E,4Z)-3-[5-(3-dihydroxyphosphanyloxy-4-hydroxy-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]-4,5-dimethylhepta-2,4-dien-2-yl]-hydroxyazanium?
The IUPAC name of [(2E,4Z)-3-[5-(3-dihydroxyphosphanyloxy-4-hydroxy-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]-4,5-dimethylhepta-2,4-dien-2-yl]-hydroxyazanium (CID 169210943) is [(2E,4Z)-3-[5-(3-dihydroxyphosphanyloxy-4-hydroxy-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]-4,5-dimethylhepta-2,4-dien-2-yl]-hydroxyazanium.
What is the SMILES notation for [(2E,4Z)-3-[5-(3-dihydroxyphosphanyloxy-4-hydroxy-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]-4,5-dimethylhepta-2,4-dien-2-yl]-hydroxyazanium?
The canonical SMILES for [(2E,4Z)-3-[5-(3-dihydroxyphosphanyloxy-4-hydroxy-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]-4,5-dimethylhepta-2,4-dien-2-yl]-hydroxyazanium is CC/C(C)=C(C)\C(=C(\C)[NH2+]O)c1noc(-c2cc(OP(O)O)c(O)c([N+](=O)[O-])c2)n1.
What is the InChIKey of [(2E,4Z)-3-[5-(3-dihydroxyphosphanyloxy-4-hydroxy-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]-4,5-dimethylhepta-2,4-dien-2-yl]-hydroxyazanium?
The InChIKey is RTPKQOZFNWSJHZ-MYSCJDEHSA-O. The full InChI is InChI=1S/C17H21N4O8P/c1-5-8(2)9(3)14(10(4)19-23)16-18-17(28-20-16)11-6-12(21(24)25)15(22)13(7-11)29-30(26)27/h6-7,19,22-23,26-27H,5H2,1-4H3/p+1/b9-8-,14-10+.
What are the key properties of [(2E,4Z)-3-[5-(3-dihydroxyphosphanyloxy-4-hydroxy-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]-4,5-dimethylhepta-2,4-dien-2-yl]-hydroxyazanium?
[(2E,4Z)-3-[5-(3-dihydroxyphosphanyloxy-4-hydroxy-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]-4,5-dimethylhepta-2,4-dien-2-yl]-hydroxyazanium has a molecular weight of 441.36 g/mol, XLogP of 2.37, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4Z)-3-[5-(3-dihydroxyphosphanyloxy-4-hydroxy-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]-4,5-dimethylhepta-2,4-dien-2-yl]-hydroxyazanium is sourced from PubChem (CID 169210943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).