[4-bromo-2-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] furan-2-carboxylate

C21H12BrNO5 — CID 2896757

IUPAC[4-bromo-2-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] furan-2-carboxylate
SMILESO=C1OC(c2ccccc2)=NC1=Cc1cc(Br)ccc1OC(=O)c1ccco1
InChIInChI=1S/C21H12BrNO5/c22-15-8-9-17(27-21(25)18-7-4-10-26-18)14(11-15)12-16-20(24)28-19(23-16)13-5-2-1-3-6-13/h1-12H
InChIKeyYMJXAPZXVJGQHH-UHFFFAOYSA-N
MW438.23 g/mol
LogP4.61
Rot. Bonds4

About [4-bromo-2-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] furan-2-carboxylate

[4-bromo-2-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] furan-2-carboxylate (PubChem CID 2896757) has the molecular formula C21H12BrNO5 and a molecular weight of 438.23 g/mol. Its IUPAC name is [4-bromo-2-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[4-bromo-2-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] furan-2-carboxylate
PubChem CID2896757
Molecular FormulaC21H12BrNO5
Molecular Weight438.23 g/mol
Exact Mass436.99
IUPAC Name[4-bromo-2-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] furan-2-carboxylate
SMILESO=C1OC(c2ccccc2)=NC1=Cc1cc(Br)ccc1OC(=O)c1ccco1
InChIInChI=1S/C21H12BrNO5/c22-15-8-9-17(27-21(25)18-7-4-10-26-18)14(11-15)12-16-20(24)28-19(23-16)13-5-2-1-3-6-13/h1-12H
InChIKeyYMJXAPZXVJGQHH-UHFFFAOYSA-N
XLogP4.61
TPSA78.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.23
LogP ≤ 54.61
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-[[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate
CID 2897192
[2,4-dibromo-6-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate
CID 126201777
[2-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate
CID 126195545
4-[(4-bromo-2-hydroxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 833873
[4-bromo-2-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 126195710
[2-chloro-6-methoxy-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] furan-2-carboxylate
CID 2934332
[4-bromo-2-[(Z)-[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate
CID 126203020
[2-methoxy-4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate
CID 26475098
[2-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4-bromophenyl] 4-bromobenzoate
CID 126199586
[4-bromo-2-[(Z)-[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 6310839
[4-bromo-2-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzoate
CID 126196972
[4-bromo-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenyl] furan-2-carboxylate
CID 5039815

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] furan-2-carboxylate?
The IUPAC name of [4-bromo-2-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] furan-2-carboxylate (CID 2896757) is [4-bromo-2-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] furan-2-carboxylate.
What is the SMILES notation for [4-bromo-2-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] furan-2-carboxylate?
The canonical SMILES for [4-bromo-2-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] furan-2-carboxylate is O=C1OC(c2ccccc2)=NC1=Cc1cc(Br)ccc1OC(=O)c1ccco1.
What is the InChIKey of [4-bromo-2-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] furan-2-carboxylate?
The InChIKey is YMJXAPZXVJGQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12BrNO5/c22-15-8-9-17(27-21(25)18-7-4-10-26-18)14(11-15)12-16-20(24)28-19(23-16)13-5-2-1-3-6-13/h1-12H.
What are the key properties of [4-bromo-2-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] furan-2-carboxylate?
[4-bromo-2-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] furan-2-carboxylate has a molecular weight of 438.23 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 2896757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).