methyl 3-[3-[5-[[3-(2,6-dichlorophenyl)-5-phenyl-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-3-hydroxycyclobutyl]-5-methylbenzoate

C33H27Cl2N3O5 — CID 164523868

IUPACmethyl 3-[3-[5-[[3-(2,6-dichlorophenyl)-5-phenyl-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-3-hydroxycyclobutyl]-5-methylbenzoate
SMILESCOC(=O)c1cc(C)cc(C2CC(O)(c3cnc(OCc4c(-c5c(Cl)cccc5Cl)noc4-c4ccccc4)cn3)C2)c1
InChIInChI=1S/C33H27Cl2N3O5/c1-19-11-21(13-22(12-19)32(39)41-2)23-14-33(40,15-23)27-16-37-28(17-36-27)42-18-24-30(29-25(34)9-6-10-26(29)35)38-43-31(24)20-7-4-3-5-8-20/h3-13,16-17,23,40H,14-15,18H2,1-2H3
InChIKeyKFSXOVGKHVWHKX-UHFFFAOYSA-N
MW616.50 g/mol
LogP7.54
Rot. Bonds8

About methyl 3-[3-[5-[[3-(2,6-dichlorophenyl)-5-phenyl-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-3-hydroxycyclobutyl]-5-methylbenzoate

methyl 3-[3-[5-[[3-(2,6-dichlorophenyl)-5-phenyl-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-3-hydroxycyclobutyl]-5-methylbenzoate (PubChem CID 164523868) has the molecular formula C33H27Cl2N3O5 and a molecular weight of 616.50 g/mol. Its IUPAC name is methyl 3-[3-[5-[[3-(2,6-dichlorophenyl)-5-phenyl-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-3-hydroxycyclobutyl]-5-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[3-[5-[[3-(2,6-dichlorophenyl)-5-phenyl-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-3-hydroxycyclobutyl]-5-methylbenzoate
PubChem CID164523868
Molecular FormulaC33H27Cl2N3O5
Molecular Weight616.50 g/mol
Exact Mass615.13
IUPAC Namemethyl 3-[3-[5-[[3-(2,6-dichlorophenyl)-5-phenyl-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-3-hydroxycyclobutyl]-5-methylbenzoate
SMILESCOC(=O)c1cc(C)cc(C2CC(O)(c3cnc(OCc4c(-c5c(Cl)cccc5Cl)noc4-c4ccccc4)cn3)C2)c1
InChIInChI=1S/C33H27Cl2N3O5/c1-19-11-21(13-22(12-19)32(39)41-2)23-14-33(40,15-23)27-16-37-28(17-36-27)42-18-24-30(29-25(34)9-6-10-26(29)35)38-43-31(24)20-7-4-3-5-8-20/h3-13,16-17,23,40H,14-15,18H2,1-2H3
InChIKeyKFSXOVGKHVWHKX-UHFFFAOYSA-N
XLogP7.54
TPSA107.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.50
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-[3-[5-[[3-(2,6-dichlorophenyl)-5-phenyl-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-3-hydroxycyclobutyl]-5-methylbenzoate with MolForge

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Related Compounds

3-[3-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-3-hydroxycyclobutyl]-5-methylbenzoic acid
CID 164523872
[3-[3-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-3-hydroxycyclobutyl]-5-methylphenyl] formate
CID 170535443
[3-[3-[5-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-3-hydroxycyclobutyl]-5-methylphenyl] formate
CID 170535442
4-[(5-bromopyrazin-2-yl)oxymethyl]-3-(2,6-dichloro-3-methylphenyl)-5-phenyl-1,2-oxazole
CID 167144166
bis(3-[3-[2-chloro-4-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxycyclobutyl]-4-methylbenzoic acid);bis(3-[3-[2-chloro-4-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxycyclobutyl]-5-methylbenzoic acid);bis(5-[3-[2-chloro-4-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxycyclobutyl]-2-methylbenzoic acid)
CID 161363485
methyl 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-4-methyl-5-nitrobenzoate
CID 146473288
methyl 3-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]phenyl]benzoate
CID 146302377
methyl 6-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]quinolin-7-yl]oxypyridine-3-carboxylate
CID 167007026
3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-2-cyanocyclopropyl]benzoic acid;ethanol;methyl 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-2-cyanocyclopropyl]benzoate
CID 161045142
methyl 4-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]anilino]benzoate
CID 69143691
methyl 3-[5-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.1]heptanyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 138602067
[3-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxycyclobutyl]phenyl] formate
CID 170535438

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[5-[[3-(2,6-dichlorophenyl)-5-phenyl-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-3-hydroxycyclobutyl]-5-methylbenzoate?
The IUPAC name of methyl 3-[3-[5-[[3-(2,6-dichlorophenyl)-5-phenyl-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-3-hydroxycyclobutyl]-5-methylbenzoate (CID 164523868) is methyl 3-[3-[5-[[3-(2,6-dichlorophenyl)-5-phenyl-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-3-hydroxycyclobutyl]-5-methylbenzoate.
What is the SMILES notation for methyl 3-[3-[5-[[3-(2,6-dichlorophenyl)-5-phenyl-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-3-hydroxycyclobutyl]-5-methylbenzoate?
The canonical SMILES for methyl 3-[3-[5-[[3-(2,6-dichlorophenyl)-5-phenyl-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-3-hydroxycyclobutyl]-5-methylbenzoate is COC(=O)c1cc(C)cc(C2CC(O)(c3cnc(OCc4c(-c5c(Cl)cccc5Cl)noc4-c4ccccc4)cn3)C2)c1.
What is the InChIKey of methyl 3-[3-[5-[[3-(2,6-dichlorophenyl)-5-phenyl-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-3-hydroxycyclobutyl]-5-methylbenzoate?
The InChIKey is KFSXOVGKHVWHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27Cl2N3O5/c1-19-11-21(13-22(12-19)32(39)41-2)23-14-33(40,15-23)27-16-37-28(17-36-27)42-18-24-30(29-25(34)9-6-10-26(29)35)38-43-31(24)20-7-4-3-5-8-20/h3-13,16-17,23,40H,14-15,18H2,1-2H3.
What are the key properties of methyl 3-[3-[5-[[3-(2,6-dichlorophenyl)-5-phenyl-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-3-hydroxycyclobutyl]-5-methylbenzoate?
methyl 3-[3-[5-[[3-(2,6-dichlorophenyl)-5-phenyl-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-3-hydroxycyclobutyl]-5-methylbenzoate has a molecular weight of 616.50 g/mol, XLogP of 7.54, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[5-[[3-(2,6-dichlorophenyl)-5-phenyl-1,2-oxazol-4-yl]methoxy]pyrazin-2-yl]-3-hydroxycyclobutyl]-5-methylbenzoate is sourced from PubChem (CID 164523868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).