1-(3-bromo-4-fluorophenyl)-2-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)ethane-1,2-dione

C16H9BrClFO3 — CID 69188179

IUPAC1-(3-bromo-4-fluorophenyl)-2-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)ethane-1,2-dione
SMILESO=C(C(=O)c1cc(Cl)c2c(c1)CCO2)c1ccc(F)c(Br)c1
InChIInChI=1S/C16H9BrClFO3/c17-11-6-8(1-2-13(11)19)14(20)15(21)10-5-9-3-4-22-16(9)12(18)7-10/h1-2,5-7H,3-4H2
InChIKeyHDMQOXAXXDRCPH-UHFFFAOYSA-N
MW383.60 g/mol
LogP4.24
Rot. Bonds3

About 1-(3-bromo-4-fluorophenyl)-2-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)ethane-1,2-dione

1-(3-bromo-4-fluorophenyl)-2-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)ethane-1,2-dione (PubChem CID 69188179) has the molecular formula C16H9BrClFO3 and a molecular weight of 383.60 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-2-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-2-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)ethane-1,2-dione
PubChem CID69188179
Molecular FormulaC16H9BrClFO3
Molecular Weight383.60 g/mol
Exact Mass381.94
IUPAC Name1-(3-bromo-4-fluorophenyl)-2-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)ethane-1,2-dione
SMILESO=C(C(=O)c1cc(Cl)c2c(c1)CCO2)c1ccc(F)c(Br)c1
InChIInChI=1S/C16H9BrClFO3/c17-11-6-8(1-2-13(11)19)14(20)15(21)10-5-9-3-4-22-16(9)12(18)7-10/h1-2,5-7H,3-4H2
InChIKeyHDMQOXAXXDRCPH-UHFFFAOYSA-N
XLogP4.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.60
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-Bromo-5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 155154174
(e)-3-(2-Bromo-6-fluorophenyl)-1-(2,3-dihydrobenzofuran-5-yl)prop-2-en-1-one
CID 170838357
[4-(4-Bromo-2-fluorophenoxy)-3,5-dichlorophenyl]-phenylmethanone
CID 23057258
1-(3-bromo-4-fluorophenyl)-2-(3,3-dimethyl-2H-1-benzofuran-5-yl)ethane-1,2-dione
CID 69166802
1-(3-bromo-4-fluorophenyl)-2-(2,2-dimethyl-3H-1-benzofuran-5-yl)ethane-1,2-dione
CID 69166968
1-(3-Bromo-4-fluorophenyl)-2-(2,3-dihydro-1-benzofuran-5-yl)ethane-1,2-dione
CID 69188408
1-[5-Bromo-4-(4-chloro-2-methylphenoxy)-2-fluorophenyl]ethanone
CID 89547991
1-[3-Bromo-4-(2-chloro-4-fluoro-6-methylphenoxy)phenyl]ethanone
CID 132010331
Methyl 3-bromo-4-(2-chloro-4-fluoro-6-methylphenoxy)benzoate
CID 141718898
7-Chloro-2-(3-fluorophenyl)-1-benzofuran-5-carbaldehyde
CID 150178095
Methyl 3-bromo-5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoate
CID 155146010
2-Bromo-1-[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]ethanone
CID 155154142

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-2-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)ethane-1,2-dione?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-2-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)ethane-1,2-dione (CID 69188179) is 1-(3-bromo-4-fluorophenyl)-2-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-2-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)ethane-1,2-dione?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-2-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)ethane-1,2-dione is O=C(C(=O)c1cc(Cl)c2c(c1)CCO2)c1ccc(F)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-2-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)ethane-1,2-dione?
The InChIKey is HDMQOXAXXDRCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrClFO3/c17-11-6-8(1-2-13(11)19)14(20)15(21)10-5-9-3-4-22-16(9)12(18)7-10/h1-2,5-7H,3-4H2.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-2-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)ethane-1,2-dione?
1-(3-bromo-4-fluorophenyl)-2-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)ethane-1,2-dione has a molecular weight of 383.60 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-2-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)ethane-1,2-dione is sourced from PubChem (CID 69188179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).