[2,6-dibromo-4-[[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate

C19H13Br2NO5 — CID 4518499

IUPAC[2,6-dibromo-4-[[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
SMILESCOc1cccc(C2=NC(=Cc3cc(Br)c(OC(C)=O)c(Br)c3)C(=O)O2)c1
InChIInChI=1S/C19H13Br2NO5/c1-10(23)26-17-14(20)6-11(7-15(17)21)8-16-19(24)27-18(22-16)12-4-3-5-13(9-12)25-2/h3-9H,1-2H3
InChIKeyKAHQONTXFGNIAI-UHFFFAOYSA-N
MW495.12 g/mol
LogP4.49
Rot. Bonds4

About [2,6-dibromo-4-[[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate

[2,6-dibromo-4-[[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate (PubChem CID 4518499) has the molecular formula C19H13Br2NO5 and a molecular weight of 495.12 g/mol. Its IUPAC name is [2,6-dibromo-4-[[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate.

Molecular Properties

Compound Name[2,6-dibromo-4-[[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
PubChem CID4518499
Molecular FormulaC19H13Br2NO5
Molecular Weight495.12 g/mol
Exact Mass492.92
IUPAC Name[2,6-dibromo-4-[[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
SMILESCOc1cccc(C2=NC(=Cc3cc(Br)c(OC(C)=O)c(Br)c3)C(=O)O2)c1
InChIInChI=1S/C19H13Br2NO5/c1-10(23)26-17-14(20)6-11(7-15(17)21)8-16-19(24)27-18(22-16)12-4-3-5-13(9-12)25-2/h3-9H,1-2H3
InChIKeyKAHQONTXFGNIAI-UHFFFAOYSA-N
XLogP4.49
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.12
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-acetyloxy-4-[(Z)-[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 2687425
(4Z)-2-(3-methoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6526771
[4-[(Z)-[2-(3-bromo-4-iodophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate
CID 19671111
[3-[(Z)-[2-(2-bromo-4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 6525739
[2,6-dimethyl-4-[[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 993853
4-[(3-chlorophenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
CID 3966448
[2,6-dimethyl-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 19665351
2-(3-methoxyphenyl)-4-(pyridin-3-ylmethylidene)-1,3-oxazol-5-one
CID 3257062
[2,3-diacetyloxy-5-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] acetate
CID 3272863
[2,6-dimethyl-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 6266237
[2-bromo-6-ethoxy-4-[[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 4029616
[4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-dimethoxyphenyl] acetate
CID 19672584

Frequently Asked Questions

What is the IUPAC name of [2,6-dibromo-4-[[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate?
The IUPAC name of [2,6-dibromo-4-[[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate (CID 4518499) is [2,6-dibromo-4-[[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate.
What is the SMILES notation for [2,6-dibromo-4-[[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate?
The canonical SMILES for [2,6-dibromo-4-[[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate is COc1cccc(C2=NC(=Cc3cc(Br)c(OC(C)=O)c(Br)c3)C(=O)O2)c1.
What is the InChIKey of [2,6-dibromo-4-[[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate?
The InChIKey is KAHQONTXFGNIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Br2NO5/c1-10(23)26-17-14(20)6-11(7-15(17)21)8-16-19(24)27-18(22-16)12-4-3-5-13(9-12)25-2/h3-9H,1-2H3.
What are the key properties of [2,6-dibromo-4-[[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate?
[2,6-dibromo-4-[[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate has a molecular weight of 495.12 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dibromo-4-[[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate is sourced from PubChem (CID 4518499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).