N-[4-[(4E)-4-[(6,8-dichloro-2H-chromen-3-yl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide

C21H14Cl2N2O4 — CID 38884818

IUPACN-[4-[(4E)-4-[(6,8-dichloro-2H-chromen-3-yl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2=N/C(=C/C3=Cc4cc(Cl)cc(Cl)c4OC3)C(=O)O2)cc1
InChIInChI=1S/C21H14Cl2N2O4/c1-11(26)24-16-4-2-13(3-5-16)20-25-18(21(27)29-20)7-12-6-14-8-15(22)9-17(23)19(14)28-10-12/h2-9H,10H2,1H3,(H,24,26)/b18-7+
InChIKeySUJHXHIOMCWREH-CNHKJKLMSA-N
MW429.26 g/mol
LogP4.62
Rot. Bonds3

About N-[4-[(4E)-4-[(6,8-dichloro-2H-chromen-3-yl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide

N-[4-[(4E)-4-[(6,8-dichloro-2H-chromen-3-yl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide (PubChem CID 38884818) has the molecular formula C21H14Cl2N2O4 and a molecular weight of 429.26 g/mol. Its IUPAC name is N-[4-[(4E)-4-[(6,8-dichloro-2H-chromen-3-yl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(4E)-4-[(6,8-dichloro-2H-chromen-3-yl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
PubChem CID38884818
Molecular FormulaC21H14Cl2N2O4
Molecular Weight429.26 g/mol
Exact Mass428.03
IUPAC NameN-[4-[(4E)-4-[(6,8-dichloro-2H-chromen-3-yl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2=N/C(=C/C3=Cc4cc(Cl)cc(Cl)c4OC3)C(=O)O2)cc1
InChIInChI=1S/C21H14Cl2N2O4/c1-11(26)24-16-4-2-13(3-5-16)20-25-18(21(27)29-20)7-12-6-14-8-15(22)9-17(23)19(14)28-10-12/h2-9H,10H2,1H3,(H,24,26)/b18-7+
InChIKeySUJHXHIOMCWREH-CNHKJKLMSA-N
XLogP4.62
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.26
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(4Z)-4-[(2-chlorophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
CID 19666167
N-[4-[(4E)-4-[(5-chlorofuran-2-yl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
CID 75407189
N-[4-[(4Z)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
CID 24508813
5-[5-[(E)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid
CID 39345852
N-[4-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl]acetamide
CID 2376203
N-[4-[(4Z)-4-[(3-fluorophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
CID 24508818
N-[4-[(4Z)-4-[(3-bromophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
CID 19666183
N-[4-[4-(naphthalen-1-ylmethylidene)-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
CID 2731094
N-[4-[(4Z)-5-oxo-4-(thiophen-2-ylmethylidene)-1,3-oxazol-2-yl]phenyl]acetamide
CID 5390661
N-[4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl]acetamide
CID 8892407
N-[4-[(4Z)-4-[(4-methylsulfanylphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
CID 24508816
(4E)-4-[(3,4-dichlorophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 2266702

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4E)-4-[(6,8-dichloro-2H-chromen-3-yl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide?
The IUPAC name of N-[4-[(4E)-4-[(6,8-dichloro-2H-chromen-3-yl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide (CID 38884818) is N-[4-[(4E)-4-[(6,8-dichloro-2H-chromen-3-yl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(4E)-4-[(6,8-dichloro-2H-chromen-3-yl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[(4E)-4-[(6,8-dichloro-2H-chromen-3-yl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide is CC(=O)Nc1ccc(C2=N/C(=C/C3=Cc4cc(Cl)cc(Cl)c4OC3)C(=O)O2)cc1.
What is the InChIKey of N-[4-[(4E)-4-[(6,8-dichloro-2H-chromen-3-yl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide?
The InChIKey is SUJHXHIOMCWREH-CNHKJKLMSA-N. The full InChI is InChI=1S/C21H14Cl2N2O4/c1-11(26)24-16-4-2-13(3-5-16)20-25-18(21(27)29-20)7-12-6-14-8-15(22)9-17(23)19(14)28-10-12/h2-9H,10H2,1H3,(H,24,26)/b18-7+.
What are the key properties of N-[4-[(4E)-4-[(6,8-dichloro-2H-chromen-3-yl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide?
N-[4-[(4E)-4-[(6,8-dichloro-2H-chromen-3-yl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide has a molecular weight of 429.26 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4E)-4-[(6,8-dichloro-2H-chromen-3-yl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide is sourced from PubChem (CID 38884818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).