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

C28H23NO6 — CID 126183545

IUPAC[3-(4-nitrophenoxy)phenyl]methyl 4-[(3-methylphenoxy)methyl]benzoate
SMILESCc1cccc(OCc2ccc(C(=O)OCc3cccc(Oc4ccc([N+](=O)[O-])cc4)c3)cc2)c1
InChIInChI=1S/C28H23NO6/c1-20-4-2-6-26(16-20)33-18-21-8-10-23(11-9-21)28(30)34-19-22-5-3-7-27(17-22)35-25-14-12-24(13-15-25)29(31)32/h2-17H,18-19H2,1H3
InChIKeyGKSBEZYTRZLBPN-UHFFFAOYSA-N
MW469.49 g/mol
LogP6.63
Rot. Bonds9

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

[3-(4-nitrophenoxy)phenyl]methyl 4-[(3-methylphenoxy)methyl]benzoate (PubChem CID 126183545) has the molecular formula C28H23NO6 and a molecular weight of 469.49 g/mol. Its IUPAC name is [3-(4-nitrophenoxy)phenyl]methyl 4-[(3-methylphenoxy)methyl]benzoate.

Molecular Properties

Compound Name[3-(4-nitrophenoxy)phenyl]methyl 4-[(3-methylphenoxy)methyl]benzoate
PubChem CID126183545
Molecular FormulaC28H23NO6
Molecular Weight469.49 g/mol
Exact Mass469.15
IUPAC Name[3-(4-nitrophenoxy)phenyl]methyl 4-[(3-methylphenoxy)methyl]benzoate
SMILESCc1cccc(OCc2ccc(C(=O)OCc3cccc(Oc4ccc([N+](=O)[O-])cc4)c3)cc2)c1
InChIInChI=1S/C28H23NO6/c1-20-4-2-6-26(16-20)33-18-21-8-10-23(11-9-21)28(30)34-19-22-5-3-7-27(17-22)35-25-14-12-24(13-15-25)29(31)32/h2-17H,18-19H2,1H3
InChIKeyGKSBEZYTRZLBPN-UHFFFAOYSA-N
XLogP6.63
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.49
LogP ≤ 56.63
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'}

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Related Compounds

[3-(4-nitrophenoxy)phenyl]methyl benzoate
CID 126177903
[3-(4-nitrophenoxy)phenyl]methyl 4-tert-butylbenzoate
CID 126184221
[3-(4-nitrophenoxy)phenyl] 4-[(4-methylphenoxy)methyl]benzoate
CID 126186558
benzyl 3-(4-nitrophenoxy)benzoate
CID 957442
[3-(4-nitrophenoxy)phenyl]methyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 126187160
[3-(4-nitrophenoxy)phenyl]methyl 4-amino-3,5-dibromobenzoate
CID 126177867
1-methyl-3-(4-nitrophenoxy)benzene
CID 16816
[3-(4-nitrophenoxy)phenyl] 4-[(4-bromophenoxy)methyl]benzoate
CID 126183778
(4-nitrophenyl)methyl 4-[(4-bromophenoxy)methyl]benzoate
CID 126184969
[3-(4-nitrophenoxy)phenyl]methyl 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate
CID 126177894
[4-(4-nitrophenoxy)phenyl]methyl 3-chlorobenzoate
CID 126185931
[3-(4-nitrophenoxy)phenyl]methyl naphthalene-1-carboxylate
CID 3953343

Frequently Asked Questions

What is the IUPAC name of [3-(4-nitrophenoxy)phenyl]methyl 4-[(3-methylphenoxy)methyl]benzoate?
The IUPAC name of [3-(4-nitrophenoxy)phenyl]methyl 4-[(3-methylphenoxy)methyl]benzoate (CID 126183545) is [3-(4-nitrophenoxy)phenyl]methyl 4-[(3-methylphenoxy)methyl]benzoate.
What is the SMILES notation for [3-(4-nitrophenoxy)phenyl]methyl 4-[(3-methylphenoxy)methyl]benzoate?
The canonical SMILES for [3-(4-nitrophenoxy)phenyl]methyl 4-[(3-methylphenoxy)methyl]benzoate is Cc1cccc(OCc2ccc(C(=O)OCc3cccc(Oc4ccc([N+](=O)[O-])cc4)c3)cc2)c1.
What is the InChIKey of [3-(4-nitrophenoxy)phenyl]methyl 4-[(3-methylphenoxy)methyl]benzoate?
The InChIKey is GKSBEZYTRZLBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NO6/c1-20-4-2-6-26(16-20)33-18-21-8-10-23(11-9-21)28(30)34-19-22-5-3-7-27(17-22)35-25-14-12-24(13-15-25)29(31)32/h2-17H,18-19H2,1H3.
What are the key properties of [3-(4-nitrophenoxy)phenyl]methyl 4-[(3-methylphenoxy)methyl]benzoate?
[3-(4-nitrophenoxy)phenyl]methyl 4-[(3-methylphenoxy)methyl]benzoate has a molecular weight of 469.49 g/mol, XLogP of 6.63, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-nitrophenoxy)phenyl]methyl 4-[(3-methylphenoxy)methyl]benzoate is sourced from PubChem (CID 126183545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).