3-(4-nitrophenoxy)-N-(oxolan-2-ylmethyl)benzamide

C18H18N2O5 — CID 2986507

IUPAC3-(4-nitrophenoxy)-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(NCC1CCCO1)c1cccc(Oc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C18H18N2O5/c21-18(19-12-17-5-2-10-24-17)13-3-1-4-16(11-13)25-15-8-6-14(7-9-15)20(22)23/h1,3-4,6-9,11,17H,2,5,10,12H2,(H,19,21)
InChIKeyJZHQJQIPHGPUGA-UHFFFAOYSA-N
MW342.35 g/mol
LogP3.30
Rot. Bonds6

About 3-(4-nitrophenoxy)-N-(oxolan-2-ylmethyl)benzamide

3-(4-nitrophenoxy)-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 2986507) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is 3-(4-nitrophenoxy)-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-(4-nitrophenoxy)-N-(oxolan-2-ylmethyl)benzamide
PubChem CID2986507
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name3-(4-nitrophenoxy)-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(NCC1CCCO1)c1cccc(Oc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C18H18N2O5/c21-18(19-12-17-5-2-10-24-17)13-3-1-4-16(11-13)25-15-8-6-14(7-9-15)20(22)23/h1,3-4,6-9,11,17H,2,5,10,12H2,(H,19,21)
InChIKeyJZHQJQIPHGPUGA-UHFFFAOYSA-N
XLogP3.30
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-nitrophenyl N-benzoylglycinate
CID 569973
2-nitro-N-(2-phenoxyethyl)benzamide
CID 2253073
N-[2-(4-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide
CID 580264
Morpholin-4-yl 2-(4-nitrophenoxy)phenyl ketone
CID 1251851
2-(2-Hydroxyethyl)-5-(4-nitrophenoxy)isoindole-1,3-dione
CID 689734
5-nitro-N,N'-bis(2-phenoxyethyl)isophthalamide
CID 3715537
4-nitrophenyl N-benzoyl-beta-alaninate
CID 886851
N-[2-(2-fluorophenoxy)ethyl]-3,5-dinitrobenzamide
CID 38457905
N-isobutyl-3-{[(4-nitrophenoxy)acetyl]amino}benzamide
CID 1317507
N-[2-(4-methylphenoxy)ethyl]-3-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
CID 2172920
N-[2-(4-methoxyphenoxy)ethyl]-3-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
CID 2299114
3-(2-chloro-4-nitrophenoxy)-N-(tetrahydro-2-furanylmethyl)benzamide
CID 2943750

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenoxy)-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 3-(4-nitrophenoxy)-N-(oxolan-2-ylmethyl)benzamide (CID 2986507) is 3-(4-nitrophenoxy)-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 3-(4-nitrophenoxy)-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 3-(4-nitrophenoxy)-N-(oxolan-2-ylmethyl)benzamide is O=C(NCC1CCCO1)c1cccc(Oc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 3-(4-nitrophenoxy)-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is JZHQJQIPHGPUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c21-18(19-12-17-5-2-10-24-17)13-3-1-4-16(11-13)25-15-8-6-14(7-9-15)20(22)23/h1,3-4,6-9,11,17H,2,5,10,12H2,(H,19,21).
What are the key properties of 3-(4-nitrophenoxy)-N-(oxolan-2-ylmethyl)benzamide?
3-(4-nitrophenoxy)-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 342.35 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenoxy)-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 2986507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).