3-bromo-N-(4-chloro-3-nitrophenyl)-4-(oxolan-2-ylmethoxy)benzamide

C18H16BrClN2O5 — CID 17131666

IUPAC3-bromo-N-(4-chloro-3-nitrophenyl)-4-(oxolan-2-ylmethoxy)benzamide
SMILESO=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(OCC2CCCO2)c(Br)c1
InChIInChI=1S/C18H16BrClN2O5/c19-14-8-11(3-6-17(14)27-10-13-2-1-7-26-13)18(23)21-12-4-5-15(20)16(9-12)22(24)25/h3-6,8-9,13H,1-2,7,10H2,(H,21,23)
InChIKeyLPZICCKVEAEZNO-UHFFFAOYSA-N
MW455.69 g/mol
LogP4.82
Rot. Bonds6

About 3-bromo-N-(4-chloro-3-nitrophenyl)-4-(oxolan-2-ylmethoxy)benzamide

3-bromo-N-(4-chloro-3-nitrophenyl)-4-(oxolan-2-ylmethoxy)benzamide (PubChem CID 17131666) has the molecular formula C18H16BrClN2O5 and a molecular weight of 455.69 g/mol. Its IUPAC name is 3-bromo-N-(4-chloro-3-nitrophenyl)-4-(oxolan-2-ylmethoxy)benzamide.

Molecular Properties

Compound Name3-bromo-N-(4-chloro-3-nitrophenyl)-4-(oxolan-2-ylmethoxy)benzamide
PubChem CID17131666
Molecular FormulaC18H16BrClN2O5
Molecular Weight455.69 g/mol
Exact Mass453.99
IUPAC Name3-bromo-N-(4-chloro-3-nitrophenyl)-4-(oxolan-2-ylmethoxy)benzamide
SMILESO=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(OCC2CCCO2)c(Br)c1
InChIInChI=1S/C18H16BrClN2O5/c19-14-8-11(3-6-17(14)27-10-13-2-1-7-26-13)18(23)21-12-4-5-15(20)16(9-12)22(24)25/h3-6,8-9,13H,1-2,7,10H2,(H,21,23)
InChIKeyLPZICCKVEAEZNO-UHFFFAOYSA-N
XLogP4.82
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.69
LogP ≤ 54.82
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

3-bromo-N-(3,5-dichlorophenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 17131675
3-bromo-N-[4-[4-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]phenoxy]phenyl]-4-(oxolan-2-ylmethoxy)benzamide
CID 17131851
3-bromo-4-(oxolan-2-ylmethoxy)-N-phenylbenzamide
CID 17131651
3-bromo-N-(3-bromophenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 17252213
3-bromo-4-(oxolan-2-ylmethoxy)-N-[4-(propanoylamino)phenyl]benzamide
CID 17204952
3-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]benzoic acid
CID 54856098
3-bromo-4-(oxolan-2-ylmethoxy)-N-[4-(propylcarbamoyl)phenyl]benzamide
CID 17218870
propyl 4-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]benzoate
CID 17131683
3-bromo-N-(4-morpholin-4-ylsulfonylphenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 17131718
3-bromo-N-tert-butyl-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 41280671
3-bromo-N-[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]-4-(oxolan-2-ylmethoxy)benzamide
CID 43887864
3-bromo-N-(4-hexoxyphenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 17131798

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(4-chloro-3-nitrophenyl)-4-(oxolan-2-ylmethoxy)benzamide?
The IUPAC name of 3-bromo-N-(4-chloro-3-nitrophenyl)-4-(oxolan-2-ylmethoxy)benzamide (CID 17131666) is 3-bromo-N-(4-chloro-3-nitrophenyl)-4-(oxolan-2-ylmethoxy)benzamide.
What is the SMILES notation for 3-bromo-N-(4-chloro-3-nitrophenyl)-4-(oxolan-2-ylmethoxy)benzamide?
The canonical SMILES for 3-bromo-N-(4-chloro-3-nitrophenyl)-4-(oxolan-2-ylmethoxy)benzamide is O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(OCC2CCCO2)c(Br)c1.
What is the InChIKey of 3-bromo-N-(4-chloro-3-nitrophenyl)-4-(oxolan-2-ylmethoxy)benzamide?
The InChIKey is LPZICCKVEAEZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrClN2O5/c19-14-8-11(3-6-17(14)27-10-13-2-1-7-26-13)18(23)21-12-4-5-15(20)16(9-12)22(24)25/h3-6,8-9,13H,1-2,7,10H2,(H,21,23).
What are the key properties of 3-bromo-N-(4-chloro-3-nitrophenyl)-4-(oxolan-2-ylmethoxy)benzamide?
3-bromo-N-(4-chloro-3-nitrophenyl)-4-(oxolan-2-ylmethoxy)benzamide has a molecular weight of 455.69 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(4-chloro-3-nitrophenyl)-4-(oxolan-2-ylmethoxy)benzamide is sourced from PubChem (CID 17131666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).