(4-ethenylphenyl) 3-hydroxy-5-nitrosobenzoate;bis((4-ethenylphenyl) 4-hydroxy-3-nitrosobenzoate);iron

C45H33FeN3O12 — CID 162805275

IUPAC(4-ethenylphenyl) 3-hydroxy-5-nitrosobenzoate;bis((4-ethenylphenyl) 4-hydroxy-3-nitrosobenzoate);iron
SMILESC=Cc1ccc(OC(=O)c2cc(O)cc(N=O)c2)cc1.C=Cc1ccc(OC(=O)c2ccc(O)c(N=O)c2)cc1.C=Cc1ccc(OC(=O)c2ccc(O)c(N=O)c2)cc1.[Fe]
InChIInChI=1S/3C15H11NO4.Fe/c2*1-2-10-3-6-12(7-4-10)20-15(18)11-5-8-14(17)13(9-11)16-19;1-2-10-3-5-14(6-4-10)20-15(18)11-7-12(16-19)9-13(17)8-11;/h3*2-9,17H,1H2;
InChIKeyZCWHLSMEAFICGL-UHFFFAOYSA-N
MW863.61 g/mol
LogP10.95
Rot. Bonds12

About (4-ethenylphenyl) 3-hydroxy-5-nitrosobenzoate;bis((4-ethenylphenyl) 4-hydroxy-3-nitrosobenzoate);iron

(4-ethenylphenyl) 3-hydroxy-5-nitrosobenzoate;bis((4-ethenylphenyl) 4-hydroxy-3-nitrosobenzoate);iron (PubChem CID 162805275) has the molecular formula C45H33FeN3O12 and a molecular weight of 863.61 g/mol. Its IUPAC name is (4-ethenylphenyl) 3-hydroxy-5-nitrosobenzoate;bis((4-ethenylphenyl) 4-hydroxy-3-nitrosobenzoate);iron.

Molecular Properties

Compound Name(4-ethenylphenyl) 3-hydroxy-5-nitrosobenzoate;bis((4-ethenylphenyl) 4-hydroxy-3-nitrosobenzoate);iron
PubChem CID162805275
Molecular FormulaC45H33FeN3O12
Molecular Weight863.61 g/mol
Exact Mass863.14
IUPAC Name(4-ethenylphenyl) 3-hydroxy-5-nitrosobenzoate;bis((4-ethenylphenyl) 4-hydroxy-3-nitrosobenzoate);iron
SMILESC=Cc1ccc(OC(=O)c2cc(O)cc(N=O)c2)cc1.C=Cc1ccc(OC(=O)c2ccc(O)c(N=O)c2)cc1.C=Cc1ccc(OC(=O)c2ccc(O)c(N=O)c2)cc1.[Fe]
InChIInChI=1S/3C15H11NO4.Fe/c2*1-2-10-3-6-12(7-4-10)20-15(18)11-5-8-14(17)13(9-11)16-19;1-2-10-3-5-14(6-4-10)20-15(18)11-7-12(16-19)9-13(17)8-11;/h3*2-9,17H,1H2;
InChIKeyZCWHLSMEAFICGL-UHFFFAOYSA-N
XLogP10.95
TPSA227.88 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500863.61
LogP ≤ 510.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[4-(4-hydroxy-3-nitrosobenzoyl)oxyphenyl]prop-2-enoic acid
CID 11981205
(4-bromophenyl) 4-ethenylbenzoate
CID 102322748
[4-[4-(3,5-dihydroxybenzoyl)oxyphenyl]phenyl] 3,5-dihydroxybenzoate
CID 25157965
[4-[(4-hydroxyphenyl)iminomethyl]phenyl] 4-hydroxybenzoate
CID 102453857
1-(4-hydroxy-3-nitrosophenyl)ethanone
CID 45086356
(4-ethenylphenyl) 4-(4-cyanophenyl)benzoate
CID 134412865
(4-methoxyphenyl) 4-[(4-methoxyphenyl)methylideneamino]benzoate
CID 102302326
(4-ethenylphenyl) acetate;oxophosphane
CID 175041738
(4-ethenylphenyl) 2,3,4,5,6-pentafluorobenzoate
CID 87179064
[4-[(Z)-hydroxyiminomethyl]phenyl] 4-methoxybenzoate
CID 5415416
4-[N-(4-ethenylphenyl)-C-(4-hydroxyphenyl)carbonimidoyl]phenol
CID 137026579
[3-(3,5-dihydroxybenzoyl)oxy-5-(4-methylphenoxy)carbonylphenyl] 3,5-dihydroxybenzoate
CID 58912231

Frequently Asked Questions

What is the IUPAC name of (4-ethenylphenyl) 3-hydroxy-5-nitrosobenzoate;bis((4-ethenylphenyl) 4-hydroxy-3-nitrosobenzoate);iron?
The IUPAC name of (4-ethenylphenyl) 3-hydroxy-5-nitrosobenzoate;bis((4-ethenylphenyl) 4-hydroxy-3-nitrosobenzoate);iron (CID 162805275) is (4-ethenylphenyl) 3-hydroxy-5-nitrosobenzoate;bis((4-ethenylphenyl) 4-hydroxy-3-nitrosobenzoate);iron.
What is the SMILES notation for (4-ethenylphenyl) 3-hydroxy-5-nitrosobenzoate;bis((4-ethenylphenyl) 4-hydroxy-3-nitrosobenzoate);iron?
The canonical SMILES for (4-ethenylphenyl) 3-hydroxy-5-nitrosobenzoate;bis((4-ethenylphenyl) 4-hydroxy-3-nitrosobenzoate);iron is C=Cc1ccc(OC(=O)c2cc(O)cc(N=O)c2)cc1.C=Cc1ccc(OC(=O)c2ccc(O)c(N=O)c2)cc1.C=Cc1ccc(OC(=O)c2ccc(O)c(N=O)c2)cc1.[Fe].
What is the InChIKey of (4-ethenylphenyl) 3-hydroxy-5-nitrosobenzoate;bis((4-ethenylphenyl) 4-hydroxy-3-nitrosobenzoate);iron?
The InChIKey is ZCWHLSMEAFICGL-UHFFFAOYSA-N. The full InChI is InChI=1S/3C15H11NO4.Fe/c2*1-2-10-3-6-12(7-4-10)20-15(18)11-5-8-14(17)13(9-11)16-19;1-2-10-3-5-14(6-4-10)20-15(18)11-7-12(16-19)9-13(17)8-11;/h3*2-9,17H,1H2;.
What are the key properties of (4-ethenylphenyl) 3-hydroxy-5-nitrosobenzoate;bis((4-ethenylphenyl) 4-hydroxy-3-nitrosobenzoate);iron?
(4-ethenylphenyl) 3-hydroxy-5-nitrosobenzoate;bis((4-ethenylphenyl) 4-hydroxy-3-nitrosobenzoate);iron has a molecular weight of 863.61 g/mol, XLogP of 10.95, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethenylphenyl) 3-hydroxy-5-nitrosobenzoate;bis((4-ethenylphenyl) 4-hydroxy-3-nitrosobenzoate);iron is sourced from PubChem (CID 162805275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).