1-[7-(2-bromoacetyl)dibenzofuran-3-yl]-2-(2-bromodibenzofuran-1-yl)ethanone

C28H16Br2O4 — CID 142790679

IUPAC1-[7-(2-bromoacetyl)dibenzofuran-3-yl]-2-(2-bromodibenzofuran-1-yl)ethanone
SMILESO=C(CBr)c1ccc2c(c1)oc1cc(C(=O)Cc3c(Br)ccc4oc5ccccc5c34)ccc12
InChIInChI=1S/C28H16Br2O4/c29-14-23(32)16-6-8-18-17-7-5-15(11-26(17)34-27(18)12-16)22(31)13-20-21(30)9-10-25-28(20)19-3-1-2-4-24(19)33-25/h1-12H,13-14H2
InChIKeyYXNUMIOWHJKDLA-UHFFFAOYSA-N
MW576.24 g/mol
LogP8.25
Rot. Bonds5

About 1-[7-(2-bromoacetyl)dibenzofuran-3-yl]-2-(2-bromodibenzofuran-1-yl)ethanone

1-[7-(2-bromoacetyl)dibenzofuran-3-yl]-2-(2-bromodibenzofuran-1-yl)ethanone (PubChem CID 142790679) has the molecular formula C28H16Br2O4 and a molecular weight of 576.24 g/mol. Its IUPAC name is 1-[7-(2-bromoacetyl)dibenzofuran-3-yl]-2-(2-bromodibenzofuran-1-yl)ethanone.

Molecular Properties

Compound Name1-[7-(2-bromoacetyl)dibenzofuran-3-yl]-2-(2-bromodibenzofuran-1-yl)ethanone
PubChem CID142790679
Molecular FormulaC28H16Br2O4
Molecular Weight576.24 g/mol
Exact Mass573.94
IUPAC Name1-[7-(2-bromoacetyl)dibenzofuran-3-yl]-2-(2-bromodibenzofuran-1-yl)ethanone
SMILESO=C(CBr)c1ccc2c(c1)oc1cc(C(=O)Cc3c(Br)ccc4oc5ccccc5c34)ccc12
InChIInChI=1S/C28H16Br2O4/c29-14-23(32)16-6-8-18-17-7-5-15(11-26(17)34-27(18)12-16)22(31)13-20-21(30)9-10-25-28(20)19-3-1-2-4-24(19)33-25/h1-12H,13-14H2
InChIKeyYXNUMIOWHJKDLA-UHFFFAOYSA-N
XLogP8.25
TPSA60.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.24
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-dibenzofuran-2-yl-2-phenylethanone
CID 15691957
dibenzofuran-3-carboxylate
CID 51860493
1-dibenzofuran-2-yl-2-methylpropan-1-one;ethane
CID 170789790
[4-(dibenzofuran-2-carbonyl)phenyl]-dibenzofuran-2-ylmethanone
CID 71375763
1-dibenzofuran-2-yl-3-methylbutan-1-one
CID 43160223
N-(2-bromodibenzofuran-1-yl)acetamide
CID 135334506
1-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-6-yl)ethanone
CID 170226916
1-naphtho[2,1-b][1]benzofuran-9-ylethanone
CID 170226949
2-(dibenzofuran-3-carbonylamino)acetic acid
CID 169199306
9,16-dioxahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene
CID 126718289
3-bromo-2-chlorodibenzofuran
CID 154949827
10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene;ethane
CID 154692122

Frequently Asked Questions

What is the IUPAC name of 1-[7-(2-bromoacetyl)dibenzofuran-3-yl]-2-(2-bromodibenzofuran-1-yl)ethanone?
The IUPAC name of 1-[7-(2-bromoacetyl)dibenzofuran-3-yl]-2-(2-bromodibenzofuran-1-yl)ethanone (CID 142790679) is 1-[7-(2-bromoacetyl)dibenzofuran-3-yl]-2-(2-bromodibenzofuran-1-yl)ethanone.
What is the SMILES notation for 1-[7-(2-bromoacetyl)dibenzofuran-3-yl]-2-(2-bromodibenzofuran-1-yl)ethanone?
The canonical SMILES for 1-[7-(2-bromoacetyl)dibenzofuran-3-yl]-2-(2-bromodibenzofuran-1-yl)ethanone is O=C(CBr)c1ccc2c(c1)oc1cc(C(=O)Cc3c(Br)ccc4oc5ccccc5c34)ccc12.
What is the InChIKey of 1-[7-(2-bromoacetyl)dibenzofuran-3-yl]-2-(2-bromodibenzofuran-1-yl)ethanone?
The InChIKey is YXNUMIOWHJKDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16Br2O4/c29-14-23(32)16-6-8-18-17-7-5-15(11-26(17)34-27(18)12-16)22(31)13-20-21(30)9-10-25-28(20)19-3-1-2-4-24(19)33-25/h1-12H,13-14H2.
What are the key properties of 1-[7-(2-bromoacetyl)dibenzofuran-3-yl]-2-(2-bromodibenzofuran-1-yl)ethanone?
1-[7-(2-bromoacetyl)dibenzofuran-3-yl]-2-(2-bromodibenzofuran-1-yl)ethanone has a molecular weight of 576.24 g/mol, XLogP of 8.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(2-bromoacetyl)dibenzofuran-3-yl]-2-(2-bromodibenzofuran-1-yl)ethanone is sourced from PubChem (CID 142790679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).