3-(4-cyanophenoxy)-N-cyclohexyl-5-[(3-nitrophenyl)methoxy]benzamide

C27H25N3O5 — CID 173111682

IUPAC3-(4-cyanophenoxy)-N-cyclohexyl-5-[(3-nitrophenyl)methoxy]benzamide
SMILESN#Cc1ccc(Oc2cc(OCc3cccc([N+](=O)[O-])c3)cc(C(=O)NC3CCCCC3)c2)cc1
InChIInChI=1S/C27H25N3O5/c28-17-19-9-11-24(12-10-19)35-26-15-21(27(31)29-22-6-2-1-3-7-22)14-25(16-26)34-18-20-5-4-8-23(13-20)30(32)33/h4-5,8-16,22H,1-3,6-7,18H2,(H,29,31)
InChIKeyMFVDRODHLIBLMY-UHFFFAOYSA-N
MW471.51 g/mol
LogP5.90
Rot. Bonds8

About 3-(4-cyanophenoxy)-N-cyclohexyl-5-[(3-nitrophenyl)methoxy]benzamide

3-(4-cyanophenoxy)-N-cyclohexyl-5-[(3-nitrophenyl)methoxy]benzamide (PubChem CID 173111682) has the molecular formula C27H25N3O5 and a molecular weight of 471.51 g/mol. Its IUPAC name is 3-(4-cyanophenoxy)-N-cyclohexyl-5-[(3-nitrophenyl)methoxy]benzamide.

Molecular Properties

Compound Name3-(4-cyanophenoxy)-N-cyclohexyl-5-[(3-nitrophenyl)methoxy]benzamide
PubChem CID173111682
Molecular FormulaC27H25N3O5
Molecular Weight471.51 g/mol
Exact Mass471.18
IUPAC Name3-(4-cyanophenoxy)-N-cyclohexyl-5-[(3-nitrophenyl)methoxy]benzamide
SMILESN#Cc1ccc(Oc2cc(OCc3cccc([N+](=O)[O-])c3)cc(C(=O)NC3CCCCC3)c2)cc1
InChIInChI=1S/C27H25N3O5/c28-17-19-9-11-24(12-10-19)35-26-15-21(27(31)29-22-6-2-1-3-7-22)14-25(16-26)34-18-20-5-4-8-23(13-20)30(32)33/h4-5,8-16,22H,1-3,6-7,18H2,(H,29,31)
InChIKeyMFVDRODHLIBLMY-UHFFFAOYSA-N
XLogP5.90
TPSA114.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.51
LogP ≤ 55.90
H-Bond Donors ≤ 51
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

N-[2-[2-[4-[(3-nitrophenyl)methoxy]phenoxy]ethoxy]ethyl]cyclopentanamine
CID 171350531
[4-[[3-(4-cyanobutoxy)-5-(4-cyanophenoxy)benzoyl]amino]cyclohexyl]carbamic acid
CID 141280481
2-acetyl-5-[(3-nitrophenyl)methoxy]benzonitrile
CID 91863696
N-cyclooctyl-3,5-dinitrobenzamide
CID 4130171
[amino-[3-[[3-[[3-[amino(azaniumylidene)methyl]phenyl]methoxy]-5-[(4-azaniumylcyclohexyl)carbamoyl]phenoxy]methyl]phenyl]methylidene]azanium
CID 117072048
3,5-bis(4-cyanophenoxy)-N-(1-propylpiperidin-4-yl)benzamide
CID 91557518
1-[4-[(3-nitrophenyl)methoxy]phenyl]ethanone
CID 24695698
2-fluoro-4-[(3-nitrophenyl)methoxy]benzonitrile
CID 78952676
N-cyclododecyl-4-nitrobenzamide
CID 19168070
1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene
CID 3841290
3-[(4-nitrophenoxy)methyl]benzoic acid
CID 7015977
4-[(2-cyanophenyl)methoxy]-N-cyclopentylbenzamide
CID 39717917

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyanophenoxy)-N-cyclohexyl-5-[(3-nitrophenyl)methoxy]benzamide?
The IUPAC name of 3-(4-cyanophenoxy)-N-cyclohexyl-5-[(3-nitrophenyl)methoxy]benzamide (CID 173111682) is 3-(4-cyanophenoxy)-N-cyclohexyl-5-[(3-nitrophenyl)methoxy]benzamide.
What is the SMILES notation for 3-(4-cyanophenoxy)-N-cyclohexyl-5-[(3-nitrophenyl)methoxy]benzamide?
The canonical SMILES for 3-(4-cyanophenoxy)-N-cyclohexyl-5-[(3-nitrophenyl)methoxy]benzamide is N#Cc1ccc(Oc2cc(OCc3cccc([N+](=O)[O-])c3)cc(C(=O)NC3CCCCC3)c2)cc1.
What is the InChIKey of 3-(4-cyanophenoxy)-N-cyclohexyl-5-[(3-nitrophenyl)methoxy]benzamide?
The InChIKey is MFVDRODHLIBLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5/c28-17-19-9-11-24(12-10-19)35-26-15-21(27(31)29-22-6-2-1-3-7-22)14-25(16-26)34-18-20-5-4-8-23(13-20)30(32)33/h4-5,8-16,22H,1-3,6-7,18H2,(H,29,31).
What are the key properties of 3-(4-cyanophenoxy)-N-cyclohexyl-5-[(3-nitrophenyl)methoxy]benzamide?
3-(4-cyanophenoxy)-N-cyclohexyl-5-[(3-nitrophenyl)methoxy]benzamide has a molecular weight of 471.51 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyanophenoxy)-N-cyclohexyl-5-[(3-nitrophenyl)methoxy]benzamide is sourced from PubChem (CID 173111682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).