7-bromo-6-chloro-5-fluoro-2a-phenyl-1,7b-dihydrocyclobuta[b][1]benzofuran-2-one

C16H9BrClFO2 — CID 156855785

IUPAC7-bromo-6-chloro-5-fluoro-2a-phenyl-1,7b-dihydrocyclobuta[b][1]benzofuran-2-one
SMILESO=C1CC2c3c(cc(F)c(Cl)c3Br)OC12c1ccccc1
InChIInChI=1S/C16H9BrClFO2/c17-14-13-9-6-12(20)16(9,8-4-2-1-3-5-8)21-11(13)7-10(19)15(14)18/h1-5,7,9H,6H2
InChIKeyBWKBFABJEFTRAF-UHFFFAOYSA-N
MW367.60 g/mol
LogP4.59
Rot. Bonds1

About 7-bromo-6-chloro-5-fluoro-2a-phenyl-1,7b-dihydrocyclobuta[b][1]benzofuran-2-one

7-bromo-6-chloro-5-fluoro-2a-phenyl-1,7b-dihydrocyclobuta[b][1]benzofuran-2-one (PubChem CID 156855785) has the molecular formula C16H9BrClFO2 and a molecular weight of 367.60 g/mol. Its IUPAC name is 7-bromo-6-chloro-5-fluoro-2a-phenyl-1,7b-dihydrocyclobuta[b][1]benzofuran-2-one.

Molecular Properties

Compound Name7-bromo-6-chloro-5-fluoro-2a-phenyl-1,7b-dihydrocyclobuta[b][1]benzofuran-2-one
PubChem CID156855785
Molecular FormulaC16H9BrClFO2
Molecular Weight367.60 g/mol
Exact Mass365.95
IUPAC Name7-bromo-6-chloro-5-fluoro-2a-phenyl-1,7b-dihydrocyclobuta[b][1]benzofuran-2-one
SMILESO=C1CC2c3c(cc(F)c(Cl)c3Br)OC12c1ccccc1
InChIInChI=1S/C16H9BrClFO2/c17-14-13-9-6-12(20)16(9,8-4-2-1-3-5-8)21-11(13)7-10(19)15(14)18/h1-5,7,9H,6H2
InChIKeyBWKBFABJEFTRAF-UHFFFAOYSA-N
XLogP4.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.60
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 7-bromo-6-chloro-5-fluoro-2a-phenyl-1,7b-dihydrocyclobuta[b][1]benzofuran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3S)-2-(aminomethyl)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-3-ol
CID 156856084
(2R,3S)-4-bromo-5-chloro-6-fluoro-3-(methoxymethoxy)-2-phenyl-3H-1-benzofuran-2-carboxylic acid
CID 156856415
(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-carboxylic acid
CID 156855573
tert-butyl N-[[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate
CID 156856069
[(2S,3R)-4-bromo-5-chloro-6-fluoro-3-(methoxymethyl)-2-phenyl-3H-1-benzofuran-2-yl]methyl-methylcarbamic acid
CID 166749148
azane;2-[(2R,3S)-4-bromo-5-chloro-6-fluoro-2,3-dimethyl-3H-1-benzofuran-2-yl]pyridine
CID 166749159
tert-butyl N-[4-[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]-4-hydroxybutyl]carbamate
CID 156856056
[(2R,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methylcarbamic acid
CID 166749047
tert-butyl N-[[(2S,3R)-4-bromo-5-chloro-6-fluoro-2-phenyl-3-(phenylmethoxymethyl)-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate
CID 156855729
(2S)-2-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]-1,2,3,6-tetrahydropyridine
CID 156855578
(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindole-2-carboxylic acid
CID 166749242
tert-butyl (2S)-2-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]pyrrolidine-1-carboxylate
CID 156855533

Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-chloro-5-fluoro-2a-phenyl-1,7b-dihydrocyclobuta[b][1]benzofuran-2-one?
The IUPAC name of 7-bromo-6-chloro-5-fluoro-2a-phenyl-1,7b-dihydrocyclobuta[b][1]benzofuran-2-one (CID 156855785) is 7-bromo-6-chloro-5-fluoro-2a-phenyl-1,7b-dihydrocyclobuta[b][1]benzofuran-2-one.
What is the SMILES notation for 7-bromo-6-chloro-5-fluoro-2a-phenyl-1,7b-dihydrocyclobuta[b][1]benzofuran-2-one?
The canonical SMILES for 7-bromo-6-chloro-5-fluoro-2a-phenyl-1,7b-dihydrocyclobuta[b][1]benzofuran-2-one is O=C1CC2c3c(cc(F)c(Cl)c3Br)OC12c1ccccc1.
What is the InChIKey of 7-bromo-6-chloro-5-fluoro-2a-phenyl-1,7b-dihydrocyclobuta[b][1]benzofuran-2-one?
The InChIKey is BWKBFABJEFTRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrClFO2/c17-14-13-9-6-12(20)16(9,8-4-2-1-3-5-8)21-11(13)7-10(19)15(14)18/h1-5,7,9H,6H2.
What are the key properties of 7-bromo-6-chloro-5-fluoro-2a-phenyl-1,7b-dihydrocyclobuta[b][1]benzofuran-2-one?
7-bromo-6-chloro-5-fluoro-2a-phenyl-1,7b-dihydrocyclobuta[b][1]benzofuran-2-one has a molecular weight of 367.60 g/mol, XLogP of 4.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-chloro-5-fluoro-2a-phenyl-1,7b-dihydrocyclobuta[b][1]benzofuran-2-one is sourced from PubChem (CID 156855785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).