2-[2-[(5-bromo-2-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate

C18H13BrNO5- — CID 5177746

IUPAC2-[2-[(5-bromo-2-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate
SMILESCOc1ccc(Br)cc1C=C1Oc2ccccc2N(CC(=O)[O-])C1=O
InChIInChI=1S/C18H14BrNO5/c1-24-14-7-6-12(19)8-11(14)9-16-18(23)20(10-17(21)22)13-4-2-3-5-15(13)25-16/h2-9H,10H2,1H3,(H,21,22)/p-1
InChIKeyBWKZFVWRWCFUCI-UHFFFAOYSA-M
MW403.21 g/mol
LogP1.97
Rot. Bonds4

About 2-[2-[(5-bromo-2-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate

2-[2-[(5-bromo-2-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate (PubChem CID 5177746) has the molecular formula C18H13BrNO5- and a molecular weight of 403.21 g/mol. Its IUPAC name is 2-[2-[(5-bromo-2-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate.

Molecular Properties

Compound Name2-[2-[(5-bromo-2-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate
PubChem CID5177746
Molecular FormulaC18H13BrNO5-
Molecular Weight403.21 g/mol
Exact Mass402.00
IUPAC Name2-[2-[(5-bromo-2-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate
SMILESCOc1ccc(Br)cc1C=C1Oc2ccccc2N(CC(=O)[O-])C1=O
InChIInChI=1S/C18H14BrNO5/c1-24-14-7-6-12(19)8-11(14)9-16-18(23)20(10-17(21)22)13-4-2-3-5-15(13)25-16/h2-9H,10H2,1H3,(H,21,22)/p-1
InChIKeyBWKZFVWRWCFUCI-UHFFFAOYSA-M
XLogP1.97
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.21
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 4087911
2-[2-[(4-hydroxy-3-methoxy-5-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 150480058
2-[(2E)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-cyclopentylacetamide
CID 46250781
2-[(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-cyclohexylacetamide
CID 46373441
2-[2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 4219267
2-[(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-propan-2-yloxypropyl)acetamide
CID 46373432
2-[(5-bromo-2-methoxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 3689060
(E)-2-(dimethylamino)-N-ethyl-3-[4-methoxy-3-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]phenyl]prop-2-enamide
CID 25027292
(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one
CID 2022863
(2Z)-2-[[2-methoxy-5-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenyl]methylidene]-4-methyl-1,4-benzoxazin-3-one
CID 143664865
N-[(2-methoxyphenyl)methyl]-2-[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 46373774
3-[(5-bromo-2-methoxyphenyl)methylidene]-1-methylindol-2-one
CID 3496594

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-bromo-2-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate?
The IUPAC name of 2-[2-[(5-bromo-2-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate (CID 5177746) is 2-[2-[(5-bromo-2-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate.
What is the SMILES notation for 2-[2-[(5-bromo-2-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate?
The canonical SMILES for 2-[2-[(5-bromo-2-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate is COc1ccc(Br)cc1C=C1Oc2ccccc2N(CC(=O)[O-])C1=O.
What is the InChIKey of 2-[2-[(5-bromo-2-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate?
The InChIKey is BWKZFVWRWCFUCI-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H14BrNO5/c1-24-14-7-6-12(19)8-11(14)9-16-18(23)20(10-17(21)22)13-4-2-3-5-15(13)25-16/h2-9H,10H2,1H3,(H,21,22)/p-1.
What are the key properties of 2-[2-[(5-bromo-2-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate?
2-[2-[(5-bromo-2-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate has a molecular weight of 403.21 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-bromo-2-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate is sourced from PubChem (CID 5177746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).