2-[4-chloro-2-(1,2-oxazol-5-yl)phenoxy]-N-[(E)-(6,8-dichloro-4-oxochromen-3-yl)methylideneamino]acetamide

C21H12Cl3N3O5 — CID 44722797

IUPAC2-[4-chloro-2-(1,2-oxazol-5-yl)phenoxy]-N-[(E)-(6,8-dichloro-4-oxochromen-3-yl)methylideneamino]acetamide
SMILESO=C(COc1ccc(Cl)cc1-c1ccno1)N/N=C/c1coc2c(Cl)cc(Cl)cc2c1=O
InChIInChI=1S/C21H12Cl3N3O5/c22-12-1-2-17(14(5-12)18-3-4-26-32-18)30-10-19(28)27-25-8-11-9-31-21-15(20(11)29)6-13(23)7-16(21)24/h1-9H,10H2,(H,27,28)/b25-8+
InChIKeyKEJVMGGAIDMFDQ-ZNLRHDTNSA-N
MW492.70 g/mol
LogP4.94
Rot. Bonds6

About 2-[4-chloro-2-(1,2-oxazol-5-yl)phenoxy]-N-[(E)-(6,8-dichloro-4-oxochromen-3-yl)methylideneamino]acetamide

2-[4-chloro-2-(1,2-oxazol-5-yl)phenoxy]-N-[(E)-(6,8-dichloro-4-oxochromen-3-yl)methylideneamino]acetamide (PubChem CID 44722797) has the molecular formula C21H12Cl3N3O5 and a molecular weight of 492.70 g/mol. Its IUPAC name is 2-[4-chloro-2-(1,2-oxazol-5-yl)phenoxy]-N-[(E)-(6,8-dichloro-4-oxochromen-3-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[4-chloro-2-(1,2-oxazol-5-yl)phenoxy]-N-[(E)-(6,8-dichloro-4-oxochromen-3-yl)methylideneamino]acetamide
PubChem CID44722797
Molecular FormulaC21H12Cl3N3O5
Molecular Weight492.70 g/mol
Exact Mass490.98
IUPAC Name2-[4-chloro-2-(1,2-oxazol-5-yl)phenoxy]-N-[(E)-(6,8-dichloro-4-oxochromen-3-yl)methylideneamino]acetamide
SMILESO=C(COc1ccc(Cl)cc1-c1ccno1)N/N=C/c1coc2c(Cl)cc(Cl)cc2c1=O
InChIInChI=1S/C21H12Cl3N3O5/c22-12-1-2-17(14(5-12)18-3-4-26-32-18)30-10-19(28)27-25-8-11-9-31-21-15(20(11)29)6-13(23)7-16(21)24/h1-9H,10H2,(H,27,28)/b25-8+
InChIKeyKEJVMGGAIDMFDQ-ZNLRHDTNSA-N
XLogP4.94
TPSA106.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.70
LogP ≤ 54.94
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-chloro-2-(1,2-oxazol-5-yl)phenoxy]-N-[(E)-(6-fluoro-4-oxochromen-3-yl)methylideneamino]acetamide
CID 44722794
2-[4-bromo-2-(1,2-oxazol-5-yl)phenoxy]-N-[(E)-(4-oxochromen-3-yl)methylideneamino]acetamide
CID 44723070
N-[(E)-(2-chloro-8-methylquinolin-3-yl)methylideneamino]-2-[4-fluoro-2-(1,2-oxazol-5-yl)phenoxy]acetamide
CID 44723145
N-[(Z)-(6-chloro-4-oxochromen-3-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 6166181
N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 135559947
N-[(E)-benzylideneamino]-2-[2-(1,2-oxazol-5-yl)phenoxy]acetamide
CID 44722987
2-[4-chloro-5-methyl-2-(1,2-oxazol-5-yl)phenoxy]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide
CID 44723021
N-[(E)-(6,8-dichloro-4-oxochromen-3-yl)methylideneamino]-2-[4-(4-fluorophenyl)-1-oxophthalazin-2-yl]acetamide
CID 44722758
2-(2,4-dichlorophenoxy)-N-(pyridin-2-ylmethylideneamino)acetamide
CID 639603
2-(2,4-dichlorophenoxy)-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6153860
2-(2-bromo-4-chlorophenoxy)-N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]acetamide
CID 135678479
N-[(2,4-dichlorophenyl)methylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide
CID 3546155

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(1,2-oxazol-5-yl)phenoxy]-N-[(E)-(6,8-dichloro-4-oxochromen-3-yl)methylideneamino]acetamide?
The IUPAC name of 2-[4-chloro-2-(1,2-oxazol-5-yl)phenoxy]-N-[(E)-(6,8-dichloro-4-oxochromen-3-yl)methylideneamino]acetamide (CID 44722797) is 2-[4-chloro-2-(1,2-oxazol-5-yl)phenoxy]-N-[(E)-(6,8-dichloro-4-oxochromen-3-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-[4-chloro-2-(1,2-oxazol-5-yl)phenoxy]-N-[(E)-(6,8-dichloro-4-oxochromen-3-yl)methylideneamino]acetamide?
The canonical SMILES for 2-[4-chloro-2-(1,2-oxazol-5-yl)phenoxy]-N-[(E)-(6,8-dichloro-4-oxochromen-3-yl)methylideneamino]acetamide is O=C(COc1ccc(Cl)cc1-c1ccno1)N/N=C/c1coc2c(Cl)cc(Cl)cc2c1=O.
What is the InChIKey of 2-[4-chloro-2-(1,2-oxazol-5-yl)phenoxy]-N-[(E)-(6,8-dichloro-4-oxochromen-3-yl)methylideneamino]acetamide?
The InChIKey is KEJVMGGAIDMFDQ-ZNLRHDTNSA-N. The full InChI is InChI=1S/C21H12Cl3N3O5/c22-12-1-2-17(14(5-12)18-3-4-26-32-18)30-10-19(28)27-25-8-11-9-31-21-15(20(11)29)6-13(23)7-16(21)24/h1-9H,10H2,(H,27,28)/b25-8+.
What are the key properties of 2-[4-chloro-2-(1,2-oxazol-5-yl)phenoxy]-N-[(E)-(6,8-dichloro-4-oxochromen-3-yl)methylideneamino]acetamide?
2-[4-chloro-2-(1,2-oxazol-5-yl)phenoxy]-N-[(E)-(6,8-dichloro-4-oxochromen-3-yl)methylideneamino]acetamide has a molecular weight of 492.70 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(1,2-oxazol-5-yl)phenoxy]-N-[(E)-(6,8-dichloro-4-oxochromen-3-yl)methylideneamino]acetamide is sourced from PubChem (CID 44722797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).