benzyl 4-[[7-(4-nitro-3-phenylmethoxyphenoxy)-1,10-phenanthrolin-4-yl]oxy]benzoate

C39H27N3O7 — CID 22979039

IUPACbenzyl 4-[[7-(4-nitro-3-phenylmethoxyphenoxy)-1,10-phenanthrolin-4-yl]oxy]benzoate
SMILESO=C(OCc1ccccc1)c1ccc(Oc2ccnc3c2ccc2c(Oc4ccc([N+](=O)[O-])c(OCc5ccccc5)c4)ccnc23)cc1
InChIInChI=1S/C39H27N3O7/c43-39(47-25-27-9-5-2-6-10-27)28-11-13-29(14-12-28)48-34-19-21-40-37-31(34)16-17-32-35(20-22-41-38(32)37)49-30-15-18-33(42(44)45)36(23-30)46-24-26-7-3-1-4-8-26/h1-23H,24-25H2
InChIKeyMNZCFOYZSFXTFO-UHFFFAOYSA-N
MW649.66 g/mol
LogP9.21
Rot. Bonds11

About benzyl 4-[[7-(4-nitro-3-phenylmethoxyphenoxy)-1,10-phenanthrolin-4-yl]oxy]benzoate

benzyl 4-[[7-(4-nitro-3-phenylmethoxyphenoxy)-1,10-phenanthrolin-4-yl]oxy]benzoate (PubChem CID 22979039) has the molecular formula C39H27N3O7 and a molecular weight of 649.66 g/mol. Its IUPAC name is benzyl 4-[[7-(4-nitro-3-phenylmethoxyphenoxy)-1,10-phenanthrolin-4-yl]oxy]benzoate.

Molecular Properties

Compound Namebenzyl 4-[[7-(4-nitro-3-phenylmethoxyphenoxy)-1,10-phenanthrolin-4-yl]oxy]benzoate
PubChem CID22979039
Molecular FormulaC39H27N3O7
Molecular Weight649.66 g/mol
Exact Mass649.18
IUPAC Namebenzyl 4-[[7-(4-nitro-3-phenylmethoxyphenoxy)-1,10-phenanthrolin-4-yl]oxy]benzoate
SMILESO=C(OCc1ccccc1)c1ccc(Oc2ccnc3c2ccc2c(Oc4ccc([N+](=O)[O-])c(OCc5ccccc5)c4)ccnc23)cc1
InChIInChI=1S/C39H27N3O7/c43-39(47-25-27-9-5-2-6-10-27)28-11-13-29(14-12-28)48-34-19-21-40-37-31(34)16-17-32-35(20-22-41-38(32)37)49-30-15-18-33(42(44)45)36(23-30)46-24-26-7-3-1-4-8-26/h1-23H,24-25H2
InChIKeyMNZCFOYZSFXTFO-UHFFFAOYSA-N
XLogP9.21
TPSA122.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.66
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze benzyl 4-[[7-(4-nitro-3-phenylmethoxyphenoxy)-1,10-phenanthrolin-4-yl]oxy]benzoate with MolForge

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Related Compounds

(4-nitro-3-phenylmethoxyphenyl) benzenecarboperoxoate
CID 150277979
1-nitro-2-phenylmethoxy-4-[4-(trifluoromethyl)phenoxy]benzene
CID 142715940
(4-phenylmethoxycarbonylphenyl) 3-methyl-4-nitrobenzoate
CID 1194547
4,7-bis(phenylmethoxy)-1,10-phenanthroline
CID 23134911
benzyl 3-(4-nitrophenoxy)benzoate
CID 957442
[3-(4-nitrophenoxy)phenyl]methyl benzoate
CID 126177903
dibenzyl 2-nitrobenzene-1,4-dicarboxylate
CID 162412906
(3-methoxy-4-nitrophenyl)methyl benzoate
CID 91703646
benzyl 2-nitro-4-phenylmethoxybenzoate;ethane
CID 91011347
bis(3-nitro-4-phenylmethoxyphenyl)methanone
CID 21234669
CID 68839040
CID 68839040
2-(4-nitro-3-phenylmethoxyphenyl)acetyl chloride
CID 54561819

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[7-(4-nitro-3-phenylmethoxyphenoxy)-1,10-phenanthrolin-4-yl]oxy]benzoate?
The IUPAC name of benzyl 4-[[7-(4-nitro-3-phenylmethoxyphenoxy)-1,10-phenanthrolin-4-yl]oxy]benzoate (CID 22979039) is benzyl 4-[[7-(4-nitro-3-phenylmethoxyphenoxy)-1,10-phenanthrolin-4-yl]oxy]benzoate.
What is the SMILES notation for benzyl 4-[[7-(4-nitro-3-phenylmethoxyphenoxy)-1,10-phenanthrolin-4-yl]oxy]benzoate?
The canonical SMILES for benzyl 4-[[7-(4-nitro-3-phenylmethoxyphenoxy)-1,10-phenanthrolin-4-yl]oxy]benzoate is O=C(OCc1ccccc1)c1ccc(Oc2ccnc3c2ccc2c(Oc4ccc([N+](=O)[O-])c(OCc5ccccc5)c4)ccnc23)cc1.
What is the InChIKey of benzyl 4-[[7-(4-nitro-3-phenylmethoxyphenoxy)-1,10-phenanthrolin-4-yl]oxy]benzoate?
The InChIKey is MNZCFOYZSFXTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27N3O7/c43-39(47-25-27-9-5-2-6-10-27)28-11-13-29(14-12-28)48-34-19-21-40-37-31(34)16-17-32-35(20-22-41-38(32)37)49-30-15-18-33(42(44)45)36(23-30)46-24-26-7-3-1-4-8-26/h1-23H,24-25H2.
What are the key properties of benzyl 4-[[7-(4-nitro-3-phenylmethoxyphenoxy)-1,10-phenanthrolin-4-yl]oxy]benzoate?
benzyl 4-[[7-(4-nitro-3-phenylmethoxyphenoxy)-1,10-phenanthrolin-4-yl]oxy]benzoate has a molecular weight of 649.66 g/mol, XLogP of 9.21, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[7-(4-nitro-3-phenylmethoxyphenoxy)-1,10-phenanthrolin-4-yl]oxy]benzoate is sourced from PubChem (CID 22979039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).