N-[(4-bromo-2-fluorophenyl)methyl]-2-[(E)-2-ethoxypent-2-enoxy]-4-fluoro-5-morpholin-4-ylbenzamide

C25H29BrF2N2O4 — CID 142035589

IUPACN-[(4-bromo-2-fluorophenyl)methyl]-2-[(E)-2-ethoxypent-2-enoxy]-4-fluoro-5-morpholin-4-ylbenzamide
SMILESCC/C=C(\COc1cc(F)c(N2CCOCC2)cc1C(=O)NCc1ccc(Br)cc1F)OCC
InChIInChI=1S/C25H29BrF2N2O4/c1-3-5-19(33-4-2)16-34-24-14-22(28)23(30-8-10-32-11-9-30)13-20(24)25(31)29-15-17-6-7-18(26)12-21(17)27/h5-7,12-14H,3-4,8-11,15-16H2,1-2H3,(H,29,31)/b19-5+
InChIKeyOQNAKYYVCZABLX-PTXOJBNSSA-N
MW539.42 g/mol
LogP5.20
Rot. Bonds10

About N-[(4-bromo-2-fluorophenyl)methyl]-2-[(E)-2-ethoxypent-2-enoxy]-4-fluoro-5-morpholin-4-ylbenzamide

N-[(4-bromo-2-fluorophenyl)methyl]-2-[(E)-2-ethoxypent-2-enoxy]-4-fluoro-5-morpholin-4-ylbenzamide (PubChem CID 142035589) has the molecular formula C25H29BrF2N2O4 and a molecular weight of 539.42 g/mol. Its IUPAC name is N-[(4-bromo-2-fluorophenyl)methyl]-2-[(E)-2-ethoxypent-2-enoxy]-4-fluoro-5-morpholin-4-ylbenzamide.

Molecular Properties

Compound NameN-[(4-bromo-2-fluorophenyl)methyl]-2-[(E)-2-ethoxypent-2-enoxy]-4-fluoro-5-morpholin-4-ylbenzamide
PubChem CID142035589
Molecular FormulaC25H29BrF2N2O4
Molecular Weight539.42 g/mol
Exact Mass538.13
IUPAC NameN-[(4-bromo-2-fluorophenyl)methyl]-2-[(E)-2-ethoxypent-2-enoxy]-4-fluoro-5-morpholin-4-ylbenzamide
SMILESCC/C=C(\COc1cc(F)c(N2CCOCC2)cc1C(=O)NCc1ccc(Br)cc1F)OCC
InChIInChI=1S/C25H29BrF2N2O4/c1-3-5-19(33-4-2)16-34-24-14-22(28)23(30-8-10-32-11-9-30)13-20(24)25(31)29-15-17-6-7-18(26)12-21(17)27/h5-7,12-14H,3-4,8-11,15-16H2,1-2H3,(H,29,31)/b19-5+
InChIKeyOQNAKYYVCZABLX-PTXOJBNSSA-N
XLogP5.20
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.42
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-[(4-bromo-2-fluorophenyl)methylcarbamoyl]-5-fluorophenoxy]acetate
CID 69452500
2-[2-[(4-bromo-2-fluorophenyl)methylcarbamoyl]-4-methylphenoxy]acetic acid
CID 22093450
3-[(4-bromo-2-fluorophenyl)methylamino]-1-morpholin-4-ylpropan-1-one
CID 115585099
2-[(1-amino-2-methylpropan-2-yl)amino]-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-4-fluoro-5-morpholin-4-ylbenzamide;propane
CID 170630269
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-fluorobenzamide
CID 2439401
ethyl 1-[N-[(4-bromo-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111977314
6-[(4-bromo-2-morpholin-4-ylphenyl)methylamino]-N-propylpyridine-3-carboxamide
CID 133385131
N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-morpholin-4-ylbenzamide
CID 131925589
2-[2-[(4-bromo-2-fluorophenyl)methylcarbamoyl]-3-methylsulfanylphenoxy]acetic acid
CID 150413757
4-acetamido-N-[(2,4-dimethoxyphenyl)methyl]-2-morpholin-4-ylbenzamide
CID 53146056
1-ethyl-N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide
CID 75404860
2-(4-bromo-2-fluorophenoxy)-N-(2-morpholin-4-ylethyl)acetamide
CID 51159372

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-2-[(E)-2-ethoxypent-2-enoxy]-4-fluoro-5-morpholin-4-ylbenzamide?
The IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-2-[(E)-2-ethoxypent-2-enoxy]-4-fluoro-5-morpholin-4-ylbenzamide (CID 142035589) is N-[(4-bromo-2-fluorophenyl)methyl]-2-[(E)-2-ethoxypent-2-enoxy]-4-fluoro-5-morpholin-4-ylbenzamide.
What is the SMILES notation for N-[(4-bromo-2-fluorophenyl)methyl]-2-[(E)-2-ethoxypent-2-enoxy]-4-fluoro-5-morpholin-4-ylbenzamide?
The canonical SMILES for N-[(4-bromo-2-fluorophenyl)methyl]-2-[(E)-2-ethoxypent-2-enoxy]-4-fluoro-5-morpholin-4-ylbenzamide is CC/C=C(\COc1cc(F)c(N2CCOCC2)cc1C(=O)NCc1ccc(Br)cc1F)OCC.
What is the InChIKey of N-[(4-bromo-2-fluorophenyl)methyl]-2-[(E)-2-ethoxypent-2-enoxy]-4-fluoro-5-morpholin-4-ylbenzamide?
The InChIKey is OQNAKYYVCZABLX-PTXOJBNSSA-N. The full InChI is InChI=1S/C25H29BrF2N2O4/c1-3-5-19(33-4-2)16-34-24-14-22(28)23(30-8-10-32-11-9-30)13-20(24)25(31)29-15-17-6-7-18(26)12-21(17)27/h5-7,12-14H,3-4,8-11,15-16H2,1-2H3,(H,29,31)/b19-5+.
What are the key properties of N-[(4-bromo-2-fluorophenyl)methyl]-2-[(E)-2-ethoxypent-2-enoxy]-4-fluoro-5-morpholin-4-ylbenzamide?
N-[(4-bromo-2-fluorophenyl)methyl]-2-[(E)-2-ethoxypent-2-enoxy]-4-fluoro-5-morpholin-4-ylbenzamide has a molecular weight of 539.42 g/mol, XLogP of 5.20, 10 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)methyl]-2-[(E)-2-ethoxypent-2-enoxy]-4-fluoro-5-morpholin-4-ylbenzamide is sourced from PubChem (CID 142035589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).