N-(4-bromo-2-fluorophenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide

C16H14BrFN2O5 — CID 35532466

IUPACN-(4-bromo-2-fluorophenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)Nc2ccc(Br)cc2F)cc1OC
InChIInChI=1S/C16H14BrFN2O5/c1-3-25-15-8-13(20(22)23)10(7-14(15)24-2)16(21)19-12-5-4-9(17)6-11(12)18/h4-8H,3H2,1-2H3,(H,19,21)
InChIKeyDAIOHSFLMLAENY-UHFFFAOYSA-N
MW413.20 g/mol
LogP4.16
Rot. Bonds6

About N-(4-bromo-2-fluorophenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide

N-(4-bromo-2-fluorophenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide (PubChem CID 35532466) has the molecular formula C16H14BrFN2O5 and a molecular weight of 413.20 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
PubChem CID35532466
Molecular FormulaC16H14BrFN2O5
Molecular Weight413.20 g/mol
Exact Mass412.01
IUPAC NameN-(4-bromo-2-fluorophenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)Nc2ccc(Br)cc2F)cc1OC
InChIInChI=1S/C16H14BrFN2O5/c1-3-25-15-8-13(20(22)23)10(7-14(15)24-2)16(21)19-12-5-4-9(17)6-11(12)18/h4-8H,3H2,1-2H3,(H,19,21)
InChIKeyDAIOHSFLMLAENY-UHFFFAOYSA-N
XLogP4.16
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.20
LogP ≤ 54.16
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

N-(4-chloro-2-fluorophenyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 18200168
N-(2,4-dimethoxyphenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 8927273
N-(4-bromo-2-methylphenyl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 55466348
N-(2,5-dimethoxyphenyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 34051188
N-(4-bromophenyl)-4,5-dimethoxy-2-nitrobenzamide
CID 1350567
methyl 2-[4-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-3-methylphenoxy]acetate
CID 55916364
4-ethoxy-5-methoxy-2-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 9255470
N-(5-chloro-2-pyridinyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 34136931
N-(4-acetamido-3-chlorophenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 41305442
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-ethoxy-5-methoxy-N-methyl-2-nitrobenzamide
CID 35536063
N-(3,4-dichlorophenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 26719659
5-ethoxy-4-methoxy-N-[4-(2-methylpropanoylamino)phenyl]-2-nitrobenzamide
CID 42122425

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide (CID 35532466) is N-(4-bromo-2-fluorophenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide is CCOc1cc([N+](=O)[O-])c(C(=O)Nc2ccc(Br)cc2F)cc1OC.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide?
The InChIKey is DAIOHSFLMLAENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN2O5/c1-3-25-15-8-13(20(22)23)10(7-14(15)24-2)16(21)19-12-5-4-9(17)6-11(12)18/h4-8H,3H2,1-2H3,(H,19,21).
What are the key properties of N-(4-bromo-2-fluorophenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide?
N-(4-bromo-2-fluorophenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide has a molecular weight of 413.20 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide is sourced from PubChem (CID 35532466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).