[4-(7-methoxy-1-benzofuran-2-yl)-2-oxo-7-phenylchromen-6-yl] 2-bromobenzoate

C31H19BrO6 — CID 44915965

IUPAC[4-(7-methoxy-1-benzofuran-2-yl)-2-oxo-7-phenylchromen-6-yl] 2-bromobenzoate
SMILESCOc1cccc2cc(-c3cc(=O)oc4cc(-c5ccccc5)c(OC(=O)c5ccccc5Br)cc34)oc12
InChIInChI=1S/C31H19BrO6/c1-35-25-13-7-10-19-14-26(37-30(19)25)23-17-29(33)36-28-15-21(18-8-3-2-4-9-18)27(16-22(23)28)38-31(34)20-11-5-6-12-24(20)32/h2-17H,1H3
InChIKeyFSAHHAALRUEULP-UHFFFAOYSA-N
MW567.39 g/mol
LogP7.86
Rot. Bonds5

About [4-(7-methoxy-1-benzofuran-2-yl)-2-oxo-7-phenylchromen-6-yl] 2-bromobenzoate

[4-(7-methoxy-1-benzofuran-2-yl)-2-oxo-7-phenylchromen-6-yl] 2-bromobenzoate (PubChem CID 44915965) has the molecular formula C31H19BrO6 and a molecular weight of 567.39 g/mol. Its IUPAC name is [4-(7-methoxy-1-benzofuran-2-yl)-2-oxo-7-phenylchromen-6-yl] 2-bromobenzoate.

Molecular Properties

Compound Name[4-(7-methoxy-1-benzofuran-2-yl)-2-oxo-7-phenylchromen-6-yl] 2-bromobenzoate
PubChem CID44915965
Molecular FormulaC31H19BrO6
Molecular Weight567.39 g/mol
Exact Mass566.04
IUPAC Name[4-(7-methoxy-1-benzofuran-2-yl)-2-oxo-7-phenylchromen-6-yl] 2-bromobenzoate
SMILESCOc1cccc2cc(-c3cc(=O)oc4cc(-c5ccccc5)c(OC(=O)c5ccccc5Br)cc34)oc12
InChIInChI=1S/C31H19BrO6/c1-35-25-13-7-10-19-14-26(37-30(19)25)23-17-29(33)36-28-15-21(18-8-3-2-4-9-18)27(16-22(23)28)38-31(34)20-11-5-6-12-24(20)32/h2-17H,1H3
InChIKeyFSAHHAALRUEULP-UHFFFAOYSA-N
XLogP7.86
TPSA78.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.39
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(7-methoxy-1-benzofuran-2-yl)-2-oxo-7-phenylchromen-6-yl] 2-methylpropanoate
CID 44915623
[4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxochromen-6-yl] 2,6-dimethoxybenzoate
CID 44915621
[4-(8-methoxy-2-oxochromen-3-yl)-2-oxochromen-7-yl] 2-bromobenzoate
CID 95397722
[4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxochromen-6-yl] 4-methylbenzoate
CID 44915884
[4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxochromen-6-yl] propanoate
CID 7295508
methyl 2-[4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxochromen-6-yl]oxyacetate
CID 7295564
2-[4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxochromen-6-yl]oxyacetamide
CID 7295581
[4-(7-methoxy-1-benzofuran-2-yl)-2-oxochromen-6-yl] propanoate
CID 7295507
4-(7-methoxy-1-benzofuran-2-yl)-6-(2-oxopropoxy)chromen-2-one
CID 7295592
4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-6-(3-methylbut-2-enoxy)chromen-2-one
CID 7295587
4-(7-ethoxy-1-benzofuran-2-yl)-6-ethylchromen-2-one
CID 908910
8-methoxy-3-phenylchromen-2-one
CID 2195449

Frequently Asked Questions

What is the IUPAC name of [4-(7-methoxy-1-benzofuran-2-yl)-2-oxo-7-phenylchromen-6-yl] 2-bromobenzoate?
The IUPAC name of [4-(7-methoxy-1-benzofuran-2-yl)-2-oxo-7-phenylchromen-6-yl] 2-bromobenzoate (CID 44915965) is [4-(7-methoxy-1-benzofuran-2-yl)-2-oxo-7-phenylchromen-6-yl] 2-bromobenzoate.
What is the SMILES notation for [4-(7-methoxy-1-benzofuran-2-yl)-2-oxo-7-phenylchromen-6-yl] 2-bromobenzoate?
The canonical SMILES for [4-(7-methoxy-1-benzofuran-2-yl)-2-oxo-7-phenylchromen-6-yl] 2-bromobenzoate is COc1cccc2cc(-c3cc(=O)oc4cc(-c5ccccc5)c(OC(=O)c5ccccc5Br)cc34)oc12.
What is the InChIKey of [4-(7-methoxy-1-benzofuran-2-yl)-2-oxo-7-phenylchromen-6-yl] 2-bromobenzoate?
The InChIKey is FSAHHAALRUEULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19BrO6/c1-35-25-13-7-10-19-14-26(37-30(19)25)23-17-29(33)36-28-15-21(18-8-3-2-4-9-18)27(16-22(23)28)38-31(34)20-11-5-6-12-24(20)32/h2-17H,1H3.
What are the key properties of [4-(7-methoxy-1-benzofuran-2-yl)-2-oxo-7-phenylchromen-6-yl] 2-bromobenzoate?
[4-(7-methoxy-1-benzofuran-2-yl)-2-oxo-7-phenylchromen-6-yl] 2-bromobenzoate has a molecular weight of 567.39 g/mol, XLogP of 7.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7-methoxy-1-benzofuran-2-yl)-2-oxo-7-phenylchromen-6-yl] 2-bromobenzoate is sourced from PubChem (CID 44915965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).