6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-1-benzofuran-3-one

C27H19BrO5 — CID 4886182

IUPAC6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-1-benzofuran-3-one
SMILESCC1Oc2ccccc2C=C1C=C1Oc2cc(OCC(=O)c3ccc(Br)cc3)ccc2C1=O
InChIInChI=1S/C27H19BrO5/c1-16-19(12-18-4-2-3-5-24(18)32-16)13-26-27(30)22-11-10-21(14-25(22)33-26)31-15-23(29)17-6-8-20(28)9-7-17/h2-14,16H,15H2,1H3
InChIKeyCXKJPYWCHNVNCU-UHFFFAOYSA-N
MW503.35 g/mol
LogP6.03
Rot. Bonds5

About 6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-1-benzofuran-3-one

6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-1-benzofuran-3-one (PubChem CID 4886182) has the molecular formula C27H19BrO5 and a molecular weight of 503.35 g/mol. Its IUPAC name is 6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-1-benzofuran-3-one
PubChem CID4886182
Molecular FormulaC27H19BrO5
Molecular Weight503.35 g/mol
Exact Mass502.04
IUPAC Name6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-1-benzofuran-3-one
SMILESCC1Oc2ccccc2C=C1C=C1Oc2cc(OCC(=O)c3ccc(Br)cc3)ccc2C1=O
InChIInChI=1S/C27H19BrO5/c1-16-19(12-18-4-2-3-5-24(18)32-16)13-26-27(30)22-11-10-21(14-25(22)33-26)31-15-23(29)17-6-8-20(28)9-7-17/h2-14,16H,15H2,1H3
InChIKeyCXKJPYWCHNVNCU-UHFFFAOYSA-N
XLogP6.03
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.35
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-1-benzofuran-3-one with MolForge

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Related Compounds

methyl 4-[[2-[[(2R)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl]oxymethyl]benzoate
CID 163080962
2-benzylidene-6-[2-(4-bromophenyl)-2-oxoethoxy]-1-benzofuran-3-one
CID 5266346
[2-[[(2R)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl] 2,2-dimethylpropanoate
CID 163079996
[2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4-dimethoxybenzoate
CID 4834760
(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-methylphenyl)methylidene]-1-benzofuran-3-one
CID 2014384
6-[(4-methoxyphenyl)methoxy]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-1-benzofuran-3-one
CID 4835716
(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 19261157
2-[[(2R)-2-methyl-2H-chromen-3-yl]methylidene]-6-(3-phenylprop-2-enoxy)-1-benzofuran-3-one
CID 163081626
[2-[[(2R)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl] 3,5-dimethoxybenzoate
CID 163040422
(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 19261166
[2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate
CID 163065208
6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-ethylphenyl)methylidene]-1-benzofuran-3-one
CID 3764476

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-1-benzofuran-3-one?
The IUPAC name of 6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-1-benzofuran-3-one (CID 4886182) is 6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-1-benzofuran-3-one.
What is the SMILES notation for 6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-1-benzofuran-3-one?
The canonical SMILES for 6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-1-benzofuran-3-one is CC1Oc2ccccc2C=C1C=C1Oc2cc(OCC(=O)c3ccc(Br)cc3)ccc2C1=O.
What is the InChIKey of 6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-1-benzofuran-3-one?
The InChIKey is CXKJPYWCHNVNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19BrO5/c1-16-19(12-18-4-2-3-5-24(18)32-16)13-26-27(30)22-11-10-21(14-25(22)33-26)31-15-23(29)17-6-8-20(28)9-7-17/h2-14,16H,15H2,1H3.
What are the key properties of 6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-1-benzofuran-3-one?
6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-1-benzofuran-3-one has a molecular weight of 503.35 g/mol, XLogP of 6.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 4886182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).