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

C14H12BrNO5 — CID 3818357

IUPAC[2-bromo-6-methoxy-4-[(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] acetate
SMILESCOc1cc(C=C2C(=O)ON=C2C)cc(Br)c1OC(C)=O
InChIInChI=1S/C14H12BrNO5/c1-7-10(14(18)21-16-7)4-9-5-11(15)13(20-8(2)17)12(6-9)19-3/h4-6H,1-3H3
InChIKeyKYNBLFAQILKJPE-UHFFFAOYSA-N
MW354.16 g/mol
LogP2.70
Rot. Bonds3

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

[2-bromo-6-methoxy-4-[(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] acetate (PubChem CID 3818357) has the molecular formula C14H12BrNO5 and a molecular weight of 354.16 g/mol. Its IUPAC name is [2-bromo-6-methoxy-4-[(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] acetate.

Molecular Properties

Compound Name[2-bromo-6-methoxy-4-[(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] acetate
PubChem CID3818357
Molecular FormulaC14H12BrNO5
Molecular Weight354.16 g/mol
Exact Mass352.99
IUPAC Name[2-bromo-6-methoxy-4-[(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] acetate
SMILESCOc1cc(C=C2C(=O)ON=C2C)cc(Br)c1OC(C)=O
InChIInChI=1S/C14H12BrNO5/c1-7-10(14(18)21-16-7)4-9-5-11(15)13(20-8(2)17)12(6-9)19-3/h4-6H,1-3H3
InChIKeyKYNBLFAQILKJPE-UHFFFAOYSA-N
XLogP2.70
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.16
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 93020868
(4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 135637395
(4E)-4-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-1,2-oxazol-5-one
CID 99889892
(4E)-4-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 99889660
4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 701594
(4Z)-4-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 46500432
4-[[2,6-dibromo-4-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 126092333
[2,6-dimethoxy-4-[(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] acetate
CID 813224
[2-bromo-4-[[2-[2-(4-chlorophenyl)ethenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] acetate
CID 5011362
(4Z)-4-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one
CID 98471208
(4Z)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 126085063
(4Z)-4-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 839746

Frequently Asked Questions

What is the IUPAC name of [2-bromo-6-methoxy-4-[(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] acetate?
The IUPAC name of [2-bromo-6-methoxy-4-[(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] acetate (CID 3818357) is [2-bromo-6-methoxy-4-[(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] acetate.
What is the SMILES notation for [2-bromo-6-methoxy-4-[(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] acetate?
The canonical SMILES for [2-bromo-6-methoxy-4-[(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] acetate is COc1cc(C=C2C(=O)ON=C2C)cc(Br)c1OC(C)=O.
What is the InChIKey of [2-bromo-6-methoxy-4-[(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] acetate?
The InChIKey is KYNBLFAQILKJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO5/c1-7-10(14(18)21-16-7)4-9-5-11(15)13(20-8(2)17)12(6-9)19-3/h4-6H,1-3H3.
What are the key properties of [2-bromo-6-methoxy-4-[(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] acetate?
[2-bromo-6-methoxy-4-[(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] acetate has a molecular weight of 354.16 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-6-methoxy-4-[(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] acetate is sourced from PubChem (CID 3818357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).