3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-4-fluoro-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-9-carboxylic acid

C27H18Cl2FNO7S — CID 134218284

IUPAC3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-4-fluoro-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-9-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)Oc1ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)c(F)c1S(=O)(=O)C2
InChIInChI=1S/C27H18Cl2FNO7S/c28-17-2-1-3-18(29)22(17)24-16(25(38-31-24)13-4-5-13)11-36-19-8-9-20-26(23(19)30)39(34,35)12-15-7-6-14(27(32)33)10-21(15)37-20/h1-3,6-10,13H,4-5,11-12H2,(H,32,33)
InChIKeyJSYGBBAIJKNECK-UHFFFAOYSA-N
MW590.41 g/mol
LogP7.02
Rot. Bonds6

About 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-4-fluoro-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-9-carboxylic acid

3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-4-fluoro-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-9-carboxylic acid (PubChem CID 134218284) has the molecular formula C27H18Cl2FNO7S and a molecular weight of 590.41 g/mol. Its IUPAC name is 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-4-fluoro-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-9-carboxylic acid.

Molecular Properties

Compound Name3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-4-fluoro-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-9-carboxylic acid
PubChem CID134218284
Molecular FormulaC27H18Cl2FNO7S
Molecular Weight590.41 g/mol
Exact Mass589.02
IUPAC Name3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-4-fluoro-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-9-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)Oc1ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)c(F)c1S(=O)(=O)C2
InChIInChI=1S/C27H18Cl2FNO7S/c28-17-2-1-3-18(29)22(17)24-16(25(38-31-24)13-4-5-13)11-36-19-8-9-20-26(23(19)30)39(34,35)12-15-7-6-14(27(32)33)10-21(15)37-20/h1-3,6-10,13H,4-5,11-12H2,(H,32,33)
InChIKeyJSYGBBAIJKNECK-UHFFFAOYSA-N
XLogP7.02
TPSA115.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.41
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-4-fluoro-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-9-carboxylic acid with MolForge

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Related Compounds

3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,5-dioxo-6H-[1,4]benzoxathiepino[2,3-c]pyridine-9-carboxylic acid
CID 134215048
(5S)-5-cyclopropyl-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid
CID 138701752
2-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,6-dihydrobenzo[b][1]benzoxepine-9-carboxylic acid
CID 134215033
8-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-10,10-dioxophenoxathiine-3-carboxylic acid
CID 134215065
3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-7-fluoro-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid
CID 138675457
3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,5,11-trioxo-6H-benzo[c][1]benzothiepine-9-carboxylic acid
CID 134215049
5-cyclopropyl-4-[(2,5-dichlorophenoxy)methyl]-3-(2,6-dichlorophenyl)-1,2-oxazole
CID 152548386
3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-2-fluorobenzoic acid
CID 135358732
methyl (2R)-2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3,4-dihydro-2H-chromene-6-carboxylate
CID 130319369
4-[(2S)-2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]cyclopropyl]benzoic acid
CID 171744983
3-[[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-2-fluorobenzoic acid
CID 138584703
ethyl 2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-2,3-dihydro-1-benzofuran-5-carboxylate
CID 130319438

Frequently Asked Questions

What is the IUPAC name of 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-4-fluoro-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-9-carboxylic acid?
The IUPAC name of 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-4-fluoro-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-9-carboxylic acid (CID 134218284) is 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-4-fluoro-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-9-carboxylic acid.
What is the SMILES notation for 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-4-fluoro-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-9-carboxylic acid?
The canonical SMILES for 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-4-fluoro-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-9-carboxylic acid is O=C(O)c1ccc2c(c1)Oc1ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)c(F)c1S(=O)(=O)C2.
What is the InChIKey of 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-4-fluoro-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-9-carboxylic acid?
The InChIKey is JSYGBBAIJKNECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18Cl2FNO7S/c28-17-2-1-3-18(29)22(17)24-16(25(38-31-24)13-4-5-13)11-36-19-8-9-20-26(23(19)30)39(34,35)12-15-7-6-14(27(32)33)10-21(15)37-20/h1-3,6-10,13H,4-5,11-12H2,(H,32,33).
What are the key properties of 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-4-fluoro-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-9-carboxylic acid?
3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-4-fluoro-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-9-carboxylic acid has a molecular weight of 590.41 g/mol, XLogP of 7.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-4-fluoro-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-9-carboxylic acid is sourced from PubChem (CID 134218284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).