[2-bromo-4-[[5-(4-methylphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate

C20H15BrO4 — CID 1131442

IUPAC[2-bromo-4-[[5-(4-methylphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C=C2C=C(c3ccc(C)cc3)OC2=O)cc1Br
InChIInChI=1S/C20H15BrO4/c1-12-3-6-15(7-4-12)19-11-16(20(23)25-19)9-14-5-8-18(17(21)10-14)24-13(2)22/h3-11H,1-2H3
InChIKeyVTAYUOIULVPCIF-UHFFFAOYSA-N
MW399.24 g/mol
LogP4.66
Rot. Bonds3

About [2-bromo-4-[[5-(4-methylphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate

[2-bromo-4-[[5-(4-methylphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate (PubChem CID 1131442) has the molecular formula C20H15BrO4 and a molecular weight of 399.24 g/mol. Its IUPAC name is [2-bromo-4-[[5-(4-methylphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate.

Molecular Properties

Compound Name[2-bromo-4-[[5-(4-methylphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate
PubChem CID1131442
Molecular FormulaC20H15BrO4
Molecular Weight399.24 g/mol
Exact Mass398.02
IUPAC Name[2-bromo-4-[[5-(4-methylphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C=C2C=C(c3ccc(C)cc3)OC2=O)cc1Br
InChIInChI=1S/C20H15BrO4/c1-12-3-6-15(7-4-12)19-11-16(20(23)25-19)9-14-5-8-18(17(21)10-14)24-13(2)22/h3-11H,1-2H3
InChIKeyVTAYUOIULVPCIF-UHFFFAOYSA-N
XLogP4.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.24
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-[(Z)-[5-(4-methylphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate
CID 2263953
[2-methoxy-4-[(E)-[2-oxo-5-(4-phenoxyphenyl)furan-3-ylidene]methyl]phenyl] acetate
CID 5277443
[2-ethoxy-4-[(E)-[5-(4-methoxyphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate
CID 1362858
[2-chloro-6-methoxy-4-[[5-(4-methylphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate
CID 1131446
[4-[(E)-[5-(4-methoxyphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate
CID 878185
[4-[(Z)-[5-(4-chlorophenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate
CID 877505
(3Z)-5-(4-bromophenyl)-3-[(3-methoxy-4-methylphenyl)methylidene]furan-2-one
CID 2256990
3-[(3,4-dimethoxyphenyl)methylidene]-5-(3,4-dimethylphenyl)furan-2-one
CID 809096
(3E)-3-[(3,5-dibromo-4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one
CID 96843329
(3E)-3-[(3-methoxy-4-methylphenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one
CID 750855
(3E)-3-[(4-methyl-3-nitrophenyl)methylidene]-5-(4-methylphenyl)furan-2-one
CID 2263986
(3E)-5-(4-methylphenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one
CID 2258126

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[[5-(4-methylphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate?
The IUPAC name of [2-bromo-4-[[5-(4-methylphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate (CID 1131442) is [2-bromo-4-[[5-(4-methylphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate.
What is the SMILES notation for [2-bromo-4-[[5-(4-methylphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate?
The canonical SMILES for [2-bromo-4-[[5-(4-methylphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate is CC(=O)Oc1ccc(C=C2C=C(c3ccc(C)cc3)OC2=O)cc1Br.
What is the InChIKey of [2-bromo-4-[[5-(4-methylphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate?
The InChIKey is VTAYUOIULVPCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrO4/c1-12-3-6-15(7-4-12)19-11-16(20(23)25-19)9-14-5-8-18(17(21)10-14)24-13(2)22/h3-11H,1-2H3.
What are the key properties of [2-bromo-4-[[5-(4-methylphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate?
[2-bromo-4-[[5-(4-methylphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate has a molecular weight of 399.24 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-[[5-(4-methylphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate is sourced from PubChem (CID 1131442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).