5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-3-yl]oxymethyl]-1,2-oxazole

C28H27BCl2N2O4 — CID 174001200

IUPAC5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-3-yl]oxymethyl]-1,2-oxazole
SMILESCC1(C)OB(c2ccc3cc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cnc3c2)OC1(C)C
InChIInChI=1S/C28H27BCl2N2O4/c1-27(2)28(3,4)37-29(36-27)18-11-10-17-12-19(14-32-23(17)13-18)34-15-20-25(33-35-26(20)16-8-9-16)24-21(30)6-5-7-22(24)31/h5-7,10-14,16H,8-9,15H2,1-4H3
InChIKeyVEIIKCSAMYBRJZ-UHFFFAOYSA-N
MW537.25 g/mol
LogP6.95
Rot. Bonds6

About 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-3-yl]oxymethyl]-1,2-oxazole

5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-3-yl]oxymethyl]-1,2-oxazole (PubChem CID 174001200) has the molecular formula C28H27BCl2N2O4 and a molecular weight of 537.25 g/mol. Its IUPAC name is 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-3-yl]oxymethyl]-1,2-oxazole.

Molecular Properties

Compound Name5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-3-yl]oxymethyl]-1,2-oxazole
PubChem CID174001200
Molecular FormulaC28H27BCl2N2O4
Molecular Weight537.25 g/mol
Exact Mass536.14
IUPAC Name5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-3-yl]oxymethyl]-1,2-oxazole
SMILESCC1(C)OB(c2ccc3cc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cnc3c2)OC1(C)C
InChIInChI=1S/C28H27BCl2N2O4/c1-27(2)28(3,4)37-29(36-27)18-11-10-17-12-19(14-32-23(17)13-18)34-15-20-25(33-35-26(20)16-8-9-16)24-21(30)6-5-7-22(24)31/h5-7,10-14,16H,8-9,15H2,1-4H3
InChIKeyVEIIKCSAMYBRJZ-UHFFFAOYSA-N
XLogP6.95
TPSA66.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.25
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-3-yl]oxymethyl]-1,2-oxazole with MolForge

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Related Compounds

methyl 6-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]quinolin-7-yl]oxypyridine-3-carboxylate
CID 167007026
5-cyclopropyl-4-[(2,5-dichloro-4-ethynylphenoxy)methyl]-3-(2,6-dichlorophenyl)-1,2-oxazole
CID 146473353
5-cyclopropyl-4-[(2,5-dichlorophenoxy)methyl]-3-(2,6-dichlorophenyl)-1,2-oxazole
CID 152548386
1-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-(2-methylphenyl)cyclobutan-1-ol
CID 90323924
carbon dioxide;4-[[3-chloro-4-[2-(3,5-dimethylphenyl)cyclopropyl]phenoxy]methyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole
CID 161244579
2-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-1-methylcyclopropyl]-1,3-benzothiazole-6-carboxylic acid
CID 139405001
6-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 175734338
3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,6-dimethylbicyclo[3.2.1]octan-8-one
CID 138508067
4-[[3-chloro-4-[2-(3-nitrophenyl)ethynyl]phenoxy]methyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole
CID 146473096
3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-methylbicyclo[3.2.1]octan-8-ol
CID 155297996
[3-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxycyclobutyl]phenyl] formate
CID 170535438
5-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]pyridine-3-carboxylic acid
CID 135358493

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-3-yl]oxymethyl]-1,2-oxazole?
The IUPAC name of 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-3-yl]oxymethyl]-1,2-oxazole (CID 174001200) is 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-3-yl]oxymethyl]-1,2-oxazole.
What is the SMILES notation for 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-3-yl]oxymethyl]-1,2-oxazole?
The canonical SMILES for 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-3-yl]oxymethyl]-1,2-oxazole is CC1(C)OB(c2ccc3cc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cnc3c2)OC1(C)C.
What is the InChIKey of 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-3-yl]oxymethyl]-1,2-oxazole?
The InChIKey is VEIIKCSAMYBRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BCl2N2O4/c1-27(2)28(3,4)37-29(36-27)18-11-10-17-12-19(14-32-23(17)13-18)34-15-20-25(33-35-26(20)16-8-9-16)24-21(30)6-5-7-22(24)31/h5-7,10-14,16H,8-9,15H2,1-4H3.
What are the key properties of 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-3-yl]oxymethyl]-1,2-oxazole?
5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-3-yl]oxymethyl]-1,2-oxazole has a molecular weight of 537.25 g/mol, XLogP of 6.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-3-yl]oxymethyl]-1,2-oxazole is sourced from PubChem (CID 174001200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).