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

C30H27Cl2N3O5 — CID 138602067

IUPACmethyl 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
SMILESCOC(=O)c1cccc(-c2noc(C34CCC(OCc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)(CC3)C4)n2)c1
InChIInChI=1S/C30H27Cl2N3O5/c1-37-27(36)19-5-2-4-18(14-19)26-33-28(40-35-26)29-10-12-30(16-29,13-11-29)38-15-20-24(34-39-25(20)17-8-9-17)23-21(31)6-3-7-22(23)32/h2-7,14,17H,8-13,15-16H2,1H3
InChIKeyBXPVJPYGVARVFL-UHFFFAOYSA-N
MW580.47 g/mol
LogP7.53
Rot. Bonds8

About 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

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 (PubChem CID 138602067) has the molecular formula C30H27Cl2N3O5 and a molecular weight of 580.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID138602067
Molecular FormulaC30H27Cl2N3O5
Molecular Weight580.47 g/mol
Exact Mass579.13
IUPAC Namemethyl 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
SMILESCOC(=O)c1cccc(-c2noc(C34CCC(OCc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)(CC3)C4)n2)c1
InChIInChI=1S/C30H27Cl2N3O5/c1-37-27(36)19-5-2-4-18(14-19)26-33-28(40-35-26)29-10-12-30(16-29,13-11-29)38-15-20-24(34-39-25(20)17-8-9-17)23-21(31)6-3-7-22(23)32/h2-7,14,17H,8-13,15-16H2,1H3
InChIKeyBXPVJPYGVARVFL-UHFFFAOYSA-N
XLogP7.53
TPSA100.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.47
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

4-[5-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 138602041
2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]quinazoline-6-carboxylic acid
CID 138584797
2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,3-benzothiazole-6-carboxylic acid
CID 138601999
1-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethanol
CID 175987541
methyl 4-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-3-fluorobenzoate
CID 138585043
3-[4-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]triazol-1-yl]benzoic acid
CID 138584562
methyl 2-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]quinoline-6-carboxylate
CID 142312771
5-[5-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]-2-methoxybenzoic acid
CID 138584697
4-[[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]benzoic acid
CID 138584437
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
methyl 3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-fluorophenyl]ethynyl]benzoate
CID 146473234
methyl 3-[5-(1-hydroxycyclopentyl)-1,2,4-oxadiazol-3-yl]benzoate
CID 91650435

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1cccc(-c2noc(C34CCC(OCc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)(CC3)C4)n2)c1.
What is the InChIKey of 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?
The InChIKey is BXPVJPYGVARVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27Cl2N3O5/c1-37-27(36)19-5-2-4-18(14-19)26-33-28(40-35-26)29-10-12-30(16-29,13-11-29)38-15-20-24(34-39-25(20)17-8-9-17)23-21(31)6-3-7-22(23)32/h2-7,14,17H,8-13,15-16H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 580.47 g/mol, XLogP of 7.53, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138602067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).