[4-(4-cyanophenyl)phenyl] 4-ethoxy-5-methoxy-2-nitrobenzoate

C23H18N2O6 — CID 18224920

IUPAC[4-(4-cyanophenyl)phenyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1OC
InChIInChI=1S/C23H18N2O6/c1-3-30-22-13-20(25(27)28)19(12-21(22)29-2)23(26)31-18-10-8-17(9-11-18)16-6-4-15(14-24)5-7-16/h4-13H,3H2,1-2H3
InChIKeyXKEGIKBPDALQES-UHFFFAOYSA-N
MW418.41 g/mol
LogP4.76
Rot. Bonds7

About [4-(4-cyanophenyl)phenyl] 4-ethoxy-5-methoxy-2-nitrobenzoate

[4-(4-cyanophenyl)phenyl] 4-ethoxy-5-methoxy-2-nitrobenzoate (PubChem CID 18224920) has the molecular formula C23H18N2O6 and a molecular weight of 418.41 g/mol. Its IUPAC name is [4-(4-cyanophenyl)phenyl] 4-ethoxy-5-methoxy-2-nitrobenzoate.

Molecular Properties

Compound Name[4-(4-cyanophenyl)phenyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
PubChem CID18224920
Molecular FormulaC23H18N2O6
Molecular Weight418.41 g/mol
Exact Mass418.12
IUPAC Name[4-(4-cyanophenyl)phenyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1OC
InChIInChI=1S/C23H18N2O6/c1-3-30-22-13-20(25(27)28)19(12-21(22)29-2)23(26)31-18-10-8-17(9-11-18)16-6-4-15(14-24)5-7-16/h4-13H,3H2,1-2H3
InChIKeyXKEGIKBPDALQES-UHFFFAOYSA-N
XLogP4.76
TPSA111.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 54.76
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxyphenoxy)ethyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666572
(2,6-dimethylphenyl) 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 9044040
[(1S)-1-cyanoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9125063
3-(4-fluorophenoxy)propyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 35350746
N-(2,5-dimethoxyphenyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 34051188
(4-methoxy-2-nitrophenyl) 5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoate
CID 55467373
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124883
(2-nitrophenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666474
(4-cyanophenyl) 4-(hydroxymethyl)-2,5-dimethoxybenzoate
CID 59518550
N-(2,4-dimethoxyphenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 8927273
2-(3,5-dimethylphenoxy)ethyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666255
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 7583093

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenyl)phenyl] 4-ethoxy-5-methoxy-2-nitrobenzoate?
The IUPAC name of [4-(4-cyanophenyl)phenyl] 4-ethoxy-5-methoxy-2-nitrobenzoate (CID 18224920) is [4-(4-cyanophenyl)phenyl] 4-ethoxy-5-methoxy-2-nitrobenzoate.
What is the SMILES notation for [4-(4-cyanophenyl)phenyl] 4-ethoxy-5-methoxy-2-nitrobenzoate?
The canonical SMILES for [4-(4-cyanophenyl)phenyl] 4-ethoxy-5-methoxy-2-nitrobenzoate is CCOc1cc([N+](=O)[O-])c(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1OC.
What is the InChIKey of [4-(4-cyanophenyl)phenyl] 4-ethoxy-5-methoxy-2-nitrobenzoate?
The InChIKey is XKEGIKBPDALQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O6/c1-3-30-22-13-20(25(27)28)19(12-21(22)29-2)23(26)31-18-10-8-17(9-11-18)16-6-4-15(14-24)5-7-16/h4-13H,3H2,1-2H3.
What are the key properties of [4-(4-cyanophenyl)phenyl] 4-ethoxy-5-methoxy-2-nitrobenzoate?
[4-(4-cyanophenyl)phenyl] 4-ethoxy-5-methoxy-2-nitrobenzoate has a molecular weight of 418.41 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanophenyl)phenyl] 4-ethoxy-5-methoxy-2-nitrobenzoate is sourced from PubChem (CID 18224920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).