4-(bromomethyl)-3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazole;3-(2,6-dichlorophenyl)-5-propan-2-yl-4-[[(1'R,5'S)-spiro[1,3-dioxolane-2,8'-bicyclo[3.2.1]octane]-3'-yl]oxymethyl]-1,2-oxazole

C36H39BrCl4N2O5 — CID 158644669

IUPAC4-(bromomethyl)-3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazole;3-(2,6-dichlorophenyl)-5-propan-2-yl-4-[[(1'R,5'S)-spiro[1,3-dioxolane-2,8'-bicyclo[3.2.1]octane]-3'-yl]oxymethyl]-1,2-oxazole
SMILESCC(C)c1onc(-c2c(Cl)cccc2Cl)c1CBr.CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COC1C[C@H]2CC[C@@H](C1)C21OCCO1
InChIInChI=1S/C23H27Cl2NO4.C13H12BrCl2NO/c1-13(2)22-17(21(26-30-22)20-18(24)4-3-5-19(20)25)12-27-16-10-14-6-7-15(11-16)23(14)28-8-9-29-23;1-7(2)13-8(6-14)12(17-18-13)11-9(15)4-3-5-10(11)16/h3-5,13-16H,6-12H2,1-2H3;3-5,7H,6H2,1-2H3/t14-,15+,16?;
InChIKeyIAUWGVWOMULTDN-JXMYBXCISA-N
MW801.43 g/mol
LogP11.89
Rot. Bonds8

About 4-(bromomethyl)-3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazole;3-(2,6-dichlorophenyl)-5-propan-2-yl-4-[[(1'R,5'S)-spiro[1,3-dioxolane-2,8'-bicyclo[3.2.1]octane]-3'-yl]oxymethyl]-1,2-oxazole

4-(bromomethyl)-3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazole;3-(2,6-dichlorophenyl)-5-propan-2-yl-4-[[(1'R,5'S)-spiro[1,3-dioxolane-2,8'-bicyclo[3.2.1]octane]-3'-yl]oxymethyl]-1,2-oxazole (PubChem CID 158644669) has the molecular formula C36H39BrCl4N2O5 and a molecular weight of 801.43 g/mol. Its IUPAC name is 4-(bromomethyl)-3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazole;3-(2,6-dichlorophenyl)-5-propan-2-yl-4-[[(1'R,5'S)-spiro[1,3-dioxolane-2,8'-bicyclo[3.2.1]octane]-3'-yl]oxymethyl]-1,2-oxazole.

Molecular Properties

Compound Name4-(bromomethyl)-3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazole;3-(2,6-dichlorophenyl)-5-propan-2-yl-4-[[(1'R,5'S)-spiro[1,3-dioxolane-2,8'-bicyclo[3.2.1]octane]-3'-yl]oxymethyl]-1,2-oxazole
PubChem CID158644669
Molecular FormulaC36H39BrCl4N2O5
Molecular Weight801.43 g/mol
Exact Mass798.08
IUPAC Name4-(bromomethyl)-3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazole;3-(2,6-dichlorophenyl)-5-propan-2-yl-4-[[(1'R,5'S)-spiro[1,3-dioxolane-2,8'-bicyclo[3.2.1]octane]-3'-yl]oxymethyl]-1,2-oxazole
SMILESCC(C)c1onc(-c2c(Cl)cccc2Cl)c1CBr.CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COC1C[C@H]2CC[C@@H](C1)C21OCCO1
InChIInChI=1S/C23H27Cl2NO4.C13H12BrCl2NO/c1-13(2)22-17(21(26-30-22)20-18(24)4-3-5-19(20)25)12-27-16-10-14-6-7-15(11-16)23(14)28-8-9-29-23;1-7(2)13-8(6-14)12(17-18-13)11-9(15)4-3-5-10(11)16/h3-5,13-16H,6-12H2,1-2H3;3-5,7H,6H2,1-2H3/t14-,15+,16?;
InChIKeyIAUWGVWOMULTDN-JXMYBXCISA-N
XLogP11.89
TPSA79.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.43
LogP ≤ 511.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-(bromomethyl)-3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazole;3-(2,6-dichlorophenyl)-5-propan-2-yl-4-[[(1'R,5'S)-spiro[1,3-dioxolane-2,8'-bicyclo[3.2.1]octane]-3'-yl]oxymethyl]-1,2-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazole;3-(2,6-dichlorophenyl)-5-propan-2-yl-4-[[(1'R,5'S)-spiro[1,3-dioxolane-2,8'-bicyclo[3.2.1]octane]-3'-yl]oxymethyl]-1,2-oxazole?
The IUPAC name of 4-(bromomethyl)-3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazole;3-(2,6-dichlorophenyl)-5-propan-2-yl-4-[[(1'R,5'S)-spiro[1,3-dioxolane-2,8'-bicyclo[3.2.1]octane]-3'-yl]oxymethyl]-1,2-oxazole (CID 158644669) is 4-(bromomethyl)-3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazole;3-(2,6-dichlorophenyl)-5-propan-2-yl-4-[[(1'R,5'S)-spiro[1,3-dioxolane-2,8'-bicyclo[3.2.1]octane]-3'-yl]oxymethyl]-1,2-oxazole.
What is the SMILES notation for 4-(bromomethyl)-3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazole;3-(2,6-dichlorophenyl)-5-propan-2-yl-4-[[(1'R,5'S)-spiro[1,3-dioxolane-2,8'-bicyclo[3.2.1]octane]-3'-yl]oxymethyl]-1,2-oxazole?
The canonical SMILES for 4-(bromomethyl)-3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazole;3-(2,6-dichlorophenyl)-5-propan-2-yl-4-[[(1'R,5'S)-spiro[1,3-dioxolane-2,8'-bicyclo[3.2.1]octane]-3'-yl]oxymethyl]-1,2-oxazole is CC(C)c1onc(-c2c(Cl)cccc2Cl)c1CBr.CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COC1C[C@H]2CC[C@@H](C1)C21OCCO1.
What is the InChIKey of 4-(bromomethyl)-3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazole;3-(2,6-dichlorophenyl)-5-propan-2-yl-4-[[(1'R,5'S)-spiro[1,3-dioxolane-2,8'-bicyclo[3.2.1]octane]-3'-yl]oxymethyl]-1,2-oxazole?
The InChIKey is IAUWGVWOMULTDN-JXMYBXCISA-N. The full InChI is InChI=1S/C23H27Cl2NO4.C13H12BrCl2NO/c1-13(2)22-17(21(26-30-22)20-18(24)4-3-5-19(20)25)12-27-16-10-14-6-7-15(11-16)23(14)28-8-9-29-23;1-7(2)13-8(6-14)12(17-18-13)11-9(15)4-3-5-10(11)16/h3-5,13-16H,6-12H2,1-2H3;3-5,7H,6H2,1-2H3/t14-,15+,16?;.
What are the key properties of 4-(bromomethyl)-3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazole;3-(2,6-dichlorophenyl)-5-propan-2-yl-4-[[(1'R,5'S)-spiro[1,3-dioxolane-2,8'-bicyclo[3.2.1]octane]-3'-yl]oxymethyl]-1,2-oxazole?
4-(bromomethyl)-3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazole;3-(2,6-dichlorophenyl)-5-propan-2-yl-4-[[(1'R,5'S)-spiro[1,3-dioxolane-2,8'-bicyclo[3.2.1]octane]-3'-yl]oxymethyl]-1,2-oxazole has a molecular weight of 801.43 g/mol, XLogP of 11.89, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazole;3-(2,6-dichlorophenyl)-5-propan-2-yl-4-[[(1'R,5'S)-spiro[1,3-dioxolane-2,8'-bicyclo[3.2.1]octane]-3'-yl]oxymethyl]-1,2-oxazole is sourced from PubChem (CID 158644669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).