[3-(4-nitrophenoxy)phenyl] 4-[(4-methylphenoxy)methyl]benzoate

C27H21NO6 — CID 126186558

IUPAC[3-(4-nitrophenoxy)phenyl] 4-[(4-methylphenoxy)methyl]benzoate
SMILESCc1ccc(OCc2ccc(C(=O)Oc3cccc(Oc4ccc([N+](=O)[O-])cc4)c3)cc2)cc1
InChIInChI=1S/C27H21NO6/c1-19-5-13-23(14-6-19)32-18-20-7-9-21(10-8-20)27(29)34-26-4-2-3-25(17-26)33-24-15-11-22(12-16-24)28(30)31/h2-17H,18H2,1H3
InChIKeyXUXWTCXJKOQAOP-UHFFFAOYSA-N
MW455.47 g/mol
LogP6.49
Rot. Bonds8

About [3-(4-nitrophenoxy)phenyl] 4-[(4-methylphenoxy)methyl]benzoate

[3-(4-nitrophenoxy)phenyl] 4-[(4-methylphenoxy)methyl]benzoate (PubChem CID 126186558) has the molecular formula C27H21NO6 and a molecular weight of 455.47 g/mol. Its IUPAC name is [3-(4-nitrophenoxy)phenyl] 4-[(4-methylphenoxy)methyl]benzoate.

Molecular Properties

Compound Name[3-(4-nitrophenoxy)phenyl] 4-[(4-methylphenoxy)methyl]benzoate
PubChem CID126186558
Molecular FormulaC27H21NO6
Molecular Weight455.47 g/mol
Exact Mass455.14
IUPAC Name[3-(4-nitrophenoxy)phenyl] 4-[(4-methylphenoxy)methyl]benzoate
SMILESCc1ccc(OCc2ccc(C(=O)Oc3cccc(Oc4ccc([N+](=O)[O-])cc4)c3)cc2)cc1
InChIInChI=1S/C27H21NO6/c1-19-5-13-23(14-6-19)32-18-20-7-9-21(10-8-20)27(29)34-26-4-2-3-25(17-26)33-24-15-11-22(12-16-24)28(30)31/h2-17H,18H2,1H3
InChIKeyXUXWTCXJKOQAOP-UHFFFAOYSA-N
XLogP6.49
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.47
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-nitrophenoxy)phenyl] 4-[(4-bromophenoxy)methyl]benzoate
CID 126183778
[3-(4-nitrophenoxy)phenyl]methyl 4-[(3-methylphenoxy)methyl]benzoate
CID 126183545
1-methyl-4-[(4-nitrophenoxy)methyl]benzene
CID 824912
methyl 4-[(4-nitrophenyl)methoxy]benzoate
CID 802052
[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-[(4-methylphenoxy)methyl]benzoate
CID 126182165
[3-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 1238281
4-[(4-nitrophenyl)methoxy]benzamide
CID 7893395
[3-(4-nitrophenoxy)phenyl]methyl 4-tert-butylbenzoate
CID 126184221
benzyl 3-(4-nitrophenoxy)benzoate
CID 957442
(3-nitrophenyl) 4-(2-methylpropoxy)benzoate
CID 23011610
[3-(4-nitrophenoxy)phenyl]methyl benzoate
CID 126177903
1-methyl-3-(4-nitrophenoxy)benzene
CID 16816

Frequently Asked Questions

What is the IUPAC name of [3-(4-nitrophenoxy)phenyl] 4-[(4-methylphenoxy)methyl]benzoate?
The IUPAC name of [3-(4-nitrophenoxy)phenyl] 4-[(4-methylphenoxy)methyl]benzoate (CID 126186558) is [3-(4-nitrophenoxy)phenyl] 4-[(4-methylphenoxy)methyl]benzoate.
What is the SMILES notation for [3-(4-nitrophenoxy)phenyl] 4-[(4-methylphenoxy)methyl]benzoate?
The canonical SMILES for [3-(4-nitrophenoxy)phenyl] 4-[(4-methylphenoxy)methyl]benzoate is Cc1ccc(OCc2ccc(C(=O)Oc3cccc(Oc4ccc([N+](=O)[O-])cc4)c3)cc2)cc1.
What is the InChIKey of [3-(4-nitrophenoxy)phenyl] 4-[(4-methylphenoxy)methyl]benzoate?
The InChIKey is XUXWTCXJKOQAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO6/c1-19-5-13-23(14-6-19)32-18-20-7-9-21(10-8-20)27(29)34-26-4-2-3-25(17-26)33-24-15-11-22(12-16-24)28(30)31/h2-17H,18H2,1H3.
What are the key properties of [3-(4-nitrophenoxy)phenyl] 4-[(4-methylphenoxy)methyl]benzoate?
[3-(4-nitrophenoxy)phenyl] 4-[(4-methylphenoxy)methyl]benzoate has a molecular weight of 455.47 g/mol, XLogP of 6.49, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-nitrophenoxy)phenyl] 4-[(4-methylphenoxy)methyl]benzoate is sourced from PubChem (CID 126186558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).