methyl 5-(4-ethoxycarbonylphenyl)-2-(2-nitrophenoxy)benzoate

C23H19NO7 — CID 59783791

IUPACmethyl 5-(4-ethoxycarbonylphenyl)-2-(2-nitrophenoxy)benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(Oc3ccccc3[N+](=O)[O-])c(C(=O)OC)c2)cc1
InChIInChI=1S/C23H19NO7/c1-3-30-22(25)16-10-8-15(9-11-16)17-12-13-20(18(14-17)23(26)29-2)31-21-7-5-4-6-19(21)24(27)28/h4-14H,3H2,1-2H3
InChIKeySIMIVLKYOZPCPP-UHFFFAOYSA-N
MW421.41 g/mol
LogP5.02
Rot. Bonds7

About methyl 5-(4-ethoxycarbonylphenyl)-2-(2-nitrophenoxy)benzoate

methyl 5-(4-ethoxycarbonylphenyl)-2-(2-nitrophenoxy)benzoate (PubChem CID 59783791) has the molecular formula C23H19NO7 and a molecular weight of 421.41 g/mol. Its IUPAC name is methyl 5-(4-ethoxycarbonylphenyl)-2-(2-nitrophenoxy)benzoate.

Molecular Properties

Compound Namemethyl 5-(4-ethoxycarbonylphenyl)-2-(2-nitrophenoxy)benzoate
PubChem CID59783791
Molecular FormulaC23H19NO7
Molecular Weight421.41 g/mol
Exact Mass421.12
IUPAC Namemethyl 5-(4-ethoxycarbonylphenyl)-2-(2-nitrophenoxy)benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(Oc3ccccc3[N+](=O)[O-])c(C(=O)OC)c2)cc1
InChIInChI=1S/C23H19NO7/c1-3-30-22(25)16-10-8-15(9-11-16)17-12-13-20(18(14-17)23(26)29-2)31-21-7-5-4-6-19(21)24(27)28/h4-14H,3H2,1-2H3
InChIKeySIMIVLKYOZPCPP-UHFFFAOYSA-N
XLogP5.02
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.41
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

methyl 5-bromo-2-(2-nitrophenoxy)benzoate
CID 58522499
ethyl 4-[(2-methoxycarbonylphenyl)methyl]-3-nitrobenzoate
CID 58872405
ethyl 4-[[2-(2-nitrophenoxy)acetyl]amino]benzoate
CID 717216
methyl 2-methoxy-5-(4-nitrophenyl)benzoate
CID 69207939
1-[3-nitro-4-(2-nitrophenoxy)phenyl]ethanone
CID 9279079
methyl 2-[4-(2-amino-3-methoxy-3-oxopropyl)-2-nitrophenoxy]benzoate
CID 170883582
ethyl 4-azulen-2-ylbenzoate
CID 122206706
methyl 2-(4-bromo-2-nitrophenoxy)-5-methylbenzoate
CID 160555576
methyl 4-(1-ethoxyethenyl)-2-nitrobenzoate
CID 59164476
bicyclo[2.2.0]hexa-1,3,5-triene;1-ethoxy-2-nitrobenzene
CID 175518367
ethyl 4-(3-hydroxy-4-methoxyphenyl)benzoate
CID 53221031
propyl 3-nitro-4-phenoxybenzoate
CID 59878183

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-ethoxycarbonylphenyl)-2-(2-nitrophenoxy)benzoate?
The IUPAC name of methyl 5-(4-ethoxycarbonylphenyl)-2-(2-nitrophenoxy)benzoate (CID 59783791) is methyl 5-(4-ethoxycarbonylphenyl)-2-(2-nitrophenoxy)benzoate.
What is the SMILES notation for methyl 5-(4-ethoxycarbonylphenyl)-2-(2-nitrophenoxy)benzoate?
The canonical SMILES for methyl 5-(4-ethoxycarbonylphenyl)-2-(2-nitrophenoxy)benzoate is CCOC(=O)c1ccc(-c2ccc(Oc3ccccc3[N+](=O)[O-])c(C(=O)OC)c2)cc1.
What is the InChIKey of methyl 5-(4-ethoxycarbonylphenyl)-2-(2-nitrophenoxy)benzoate?
The InChIKey is SIMIVLKYOZPCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO7/c1-3-30-22(25)16-10-8-15(9-11-16)17-12-13-20(18(14-17)23(26)29-2)31-21-7-5-4-6-19(21)24(27)28/h4-14H,3H2,1-2H3.
What are the key properties of methyl 5-(4-ethoxycarbonylphenyl)-2-(2-nitrophenoxy)benzoate?
methyl 5-(4-ethoxycarbonylphenyl)-2-(2-nitrophenoxy)benzoate has a molecular weight of 421.41 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-ethoxycarbonylphenyl)-2-(2-nitrophenoxy)benzoate is sourced from PubChem (CID 59783791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).