8-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-10,10-dioxophenoxathiine-3-carboxylic acid

C27H20ClNO7S — CID 134215065

IUPAC8-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-10,10-dioxophenoxathiine-3-carboxylic acid
SMILESCc1cccc(Cl)c1-c1noc(C2CC2)c1COc1ccc2c(c1)S(=O)(=O)c1ccc(C(=O)O)cc1O2
InChIInChI=1S/C27H20ClNO7S/c1-14-3-2-4-19(28)24(14)25-18(26(36-29-25)15-5-6-15)13-34-17-8-9-20-23(12-17)37(32,33)22-10-7-16(27(30)31)11-21(22)35-20/h2-4,7-12,15H,5-6,13H2,1H3,(H,30,31)
InChIKeyFEEPYIGLCLWQQI-UHFFFAOYSA-N
MW537.98 g/mol
LogP6.40
Rot. Bonds6

About 8-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-10,10-dioxophenoxathiine-3-carboxylic acid

8-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-10,10-dioxophenoxathiine-3-carboxylic acid (PubChem CID 134215065) has the molecular formula C27H20ClNO7S and a molecular weight of 537.98 g/mol. Its IUPAC name is 8-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-10,10-dioxophenoxathiine-3-carboxylic acid.

Molecular Properties

Compound Name8-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-10,10-dioxophenoxathiine-3-carboxylic acid
PubChem CID134215065
Molecular FormulaC27H20ClNO7S
Molecular Weight537.98 g/mol
Exact Mass537.06
IUPAC Name8-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-10,10-dioxophenoxathiine-3-carboxylic acid
SMILESCc1cccc(Cl)c1-c1noc(C2CC2)c1COc1ccc2c(c1)S(=O)(=O)c1ccc(C(=O)O)cc1O2
InChIInChI=1S/C27H20ClNO7S/c1-14-3-2-4-19(28)24(14)25-18(26(36-29-25)15-5-6-15)13-34-17-8-9-20-23(12-17)37(32,33)22-10-7-16(27(30)31)11-21(22)35-20/h2-4,7-12,15H,5-6,13H2,1H3,(H,30,31)
InChIKeyFEEPYIGLCLWQQI-UHFFFAOYSA-N
XLogP6.40
TPSA115.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.98
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
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
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
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
3-[[5-(2-chloro-6-methylphenyl)-3-cyclopropyltriazol-4-yl]methoxy]-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-9-carboxylic acid
CID 134215062
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-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-5-methylbenzoic acid
CID 135358886
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
(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
3-[1-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-3-yl]benzoic acid
CID 130366929
6-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-1-methylindole-3-carboxylic acid
CID 24752299

Frequently Asked Questions

What is the IUPAC name of 8-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-10,10-dioxophenoxathiine-3-carboxylic acid?
The IUPAC name of 8-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-10,10-dioxophenoxathiine-3-carboxylic acid (CID 134215065) is 8-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-10,10-dioxophenoxathiine-3-carboxylic acid.
What is the SMILES notation for 8-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-10,10-dioxophenoxathiine-3-carboxylic acid?
The canonical SMILES for 8-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-10,10-dioxophenoxathiine-3-carboxylic acid is Cc1cccc(Cl)c1-c1noc(C2CC2)c1COc1ccc2c(c1)S(=O)(=O)c1ccc(C(=O)O)cc1O2.
What is the InChIKey of 8-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-10,10-dioxophenoxathiine-3-carboxylic acid?
The InChIKey is FEEPYIGLCLWQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClNO7S/c1-14-3-2-4-19(28)24(14)25-18(26(36-29-25)15-5-6-15)13-34-17-8-9-20-23(12-17)37(32,33)22-10-7-16(27(30)31)11-21(22)35-20/h2-4,7-12,15H,5-6,13H2,1H3,(H,30,31).
What are the key properties of 8-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-10,10-dioxophenoxathiine-3-carboxylic acid?
8-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-10,10-dioxophenoxathiine-3-carboxylic acid has a molecular weight of 537.98 g/mol, XLogP of 6.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-10,10-dioxophenoxathiine-3-carboxylic acid is sourced from PubChem (CID 134215065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).