N-[(6-bromo-4-oxochromen-3-yl)methylideneamino]-2-[2-(1,2-oxazol-4-yl)phenoxy]acetamide

C21H14BrN3O5 — CID 1022244

IUPACN-[(6-bromo-4-oxochromen-3-yl)methylideneamino]-2-[2-(1,2-oxazol-4-yl)phenoxy]acetamide
SMILESO=C(COc1ccccc1-c1cnoc1)NN=Cc1coc2ccc(Br)cc2c1=O
InChIInChI=1S/C21H14BrN3O5/c22-15-5-6-19-17(7-15)21(27)14(10-28-19)8-23-25-20(26)12-29-18-4-2-1-3-16(18)13-9-24-30-11-13/h1-11H,12H2,(H,25,26)
InChIKeyUTMAGMLERZZXCR-UHFFFAOYSA-N
MW468.26 g/mol
LogP3.74
Rot. Bonds6

About N-[(6-bromo-4-oxochromen-3-yl)methylideneamino]-2-[2-(1,2-oxazol-4-yl)phenoxy]acetamide

N-[(6-bromo-4-oxochromen-3-yl)methylideneamino]-2-[2-(1,2-oxazol-4-yl)phenoxy]acetamide (PubChem CID 1022244) has the molecular formula C21H14BrN3O5 and a molecular weight of 468.26 g/mol. Its IUPAC name is N-[(6-bromo-4-oxochromen-3-yl)methylideneamino]-2-[2-(1,2-oxazol-4-yl)phenoxy]acetamide.

Molecular Properties

Compound NameN-[(6-bromo-4-oxochromen-3-yl)methylideneamino]-2-[2-(1,2-oxazol-4-yl)phenoxy]acetamide
PubChem CID1022244
Molecular FormulaC21H14BrN3O5
Molecular Weight468.26 g/mol
Exact Mass467.01
IUPAC NameN-[(6-bromo-4-oxochromen-3-yl)methylideneamino]-2-[2-(1,2-oxazol-4-yl)phenoxy]acetamide
SMILESO=C(COc1ccccc1-c1cnoc1)NN=Cc1coc2ccc(Br)cc2c1=O
InChIInChI=1S/C21H14BrN3O5/c22-15-5-6-19-17(7-15)21(27)14(10-28-19)8-23-25-20(26)12-29-18-4-2-1-3-16(18)13-9-24-30-11-13/h1-11H,12H2,(H,25,26)
InChIKeyUTMAGMLERZZXCR-UHFFFAOYSA-N
XLogP3.74
TPSA106.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.26
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-bromo-2-(1,2-oxazol-5-yl)phenoxy]-N-[(E)-(4-oxochromen-3-yl)methylideneamino]acetamide
CID 44723070
N-[(E)-(4-oxochromen-3-yl)methylideneamino]-2-[2-(2-phenylpyrazol-3-yl)phenoxy]acetamide
CID 44727158
2-[4-chloro-2-(1,2-oxazol-5-yl)phenoxy]-N-[(E)-(6-fluoro-4-oxochromen-3-yl)methylideneamino]acetamide
CID 44722794
N-[(Z)-(6-chloro-4-oxochromen-3-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 6166181
N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(2-hydroxyphenoxy)acetamide
CID 136732387
2-(2-phenylphenoxy)-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 9315527
N-[(E)-(4-bromothiophen-2-yl)methylideneamino]-2-(2-phenylphenoxy)acetamide
CID 42995414
2-[2-[[[2-(2-phenylphenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 1244956
2-[4-chloro-2-(1,2-oxazol-5-yl)phenoxy]-N-[(E)-(6,8-dichloro-4-oxochromen-3-yl)methylideneamino]acetamide
CID 44722797
N-[(Z)-benzylideneamino]-2-(2-phenylphenoxy)acetamide
CID 5420157
N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-(2-methylphenoxy)acetamide
CID 135489043
2-(2-bromophenoxy)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135541771

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-4-oxochromen-3-yl)methylideneamino]-2-[2-(1,2-oxazol-4-yl)phenoxy]acetamide?
The IUPAC name of N-[(6-bromo-4-oxochromen-3-yl)methylideneamino]-2-[2-(1,2-oxazol-4-yl)phenoxy]acetamide (CID 1022244) is N-[(6-bromo-4-oxochromen-3-yl)methylideneamino]-2-[2-(1,2-oxazol-4-yl)phenoxy]acetamide.
What is the SMILES notation for N-[(6-bromo-4-oxochromen-3-yl)methylideneamino]-2-[2-(1,2-oxazol-4-yl)phenoxy]acetamide?
The canonical SMILES for N-[(6-bromo-4-oxochromen-3-yl)methylideneamino]-2-[2-(1,2-oxazol-4-yl)phenoxy]acetamide is O=C(COc1ccccc1-c1cnoc1)NN=Cc1coc2ccc(Br)cc2c1=O.
What is the InChIKey of N-[(6-bromo-4-oxochromen-3-yl)methylideneamino]-2-[2-(1,2-oxazol-4-yl)phenoxy]acetamide?
The InChIKey is UTMAGMLERZZXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrN3O5/c22-15-5-6-19-17(7-15)21(27)14(10-28-19)8-23-25-20(26)12-29-18-4-2-1-3-16(18)13-9-24-30-11-13/h1-11H,12H2,(H,25,26).
What are the key properties of N-[(6-bromo-4-oxochromen-3-yl)methylideneamino]-2-[2-(1,2-oxazol-4-yl)phenoxy]acetamide?
N-[(6-bromo-4-oxochromen-3-yl)methylideneamino]-2-[2-(1,2-oxazol-4-yl)phenoxy]acetamide has a molecular weight of 468.26 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-4-oxochromen-3-yl)methylideneamino]-2-[2-(1,2-oxazol-4-yl)phenoxy]acetamide is sourced from PubChem (CID 1022244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).