(4S)-2-[[3-(bromomethyl)-2,4,6-trimethylphenyl]methyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole

C17H24BrNO — CID 134972440

IUPAC(4S)-2-[[3-(bromomethyl)-2,4,6-trimethylphenyl]methyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
SMILESCc1cc(C)c(CC2=N[C@@H](C(C)C)CO2)c(C)c1CBr
InChIInChI=1S/C17H24BrNO/c1-10(2)16-9-20-17(19-16)7-14-11(3)6-12(4)15(8-18)13(14)5/h6,10,16H,7-9H2,1-5H3/t16-/m1/s1
InChIKeyGRQDPASAPKZUDC-MRXNPFEDSA-N
MW338.29 g/mol
LogP4.50
Rot. Bonds4

About (4S)-2-[[3-(bromomethyl)-2,4,6-trimethylphenyl]methyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole

(4S)-2-[[3-(bromomethyl)-2,4,6-trimethylphenyl]methyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole (PubChem CID 134972440) has the molecular formula C17H24BrNO and a molecular weight of 338.29 g/mol. Its IUPAC name is (4S)-2-[[3-(bromomethyl)-2,4,6-trimethylphenyl]methyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-2-[[3-(bromomethyl)-2,4,6-trimethylphenyl]methyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
PubChem CID134972440
Molecular FormulaC17H24BrNO
Molecular Weight338.29 g/mol
Exact Mass337.10
IUPAC Name(4S)-2-[[3-(bromomethyl)-2,4,6-trimethylphenyl]methyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
SMILESCc1cc(C)c(CC2=N[C@@H](C(C)C)CO2)c(C)c1CBr
InChIInChI=1S/C17H24BrNO/c1-10(2)16-9-20-17(19-16)7-14-11(3)6-12(4)15(8-18)13(14)5/h6,10,16H,7-9H2,1-5H3/t16-/m1/s1
InChIKeyGRQDPASAPKZUDC-MRXNPFEDSA-N
XLogP4.50
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-propan-2-yl-2-[[2,4,6-trimethyl-3-[[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]methyl]phenyl]methyl]-4,5-dihydro-1,3-oxazole
CID 102276346
2-[[3-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-2,4,6-trimethylphenyl]methyl]-4,4-dimethyl-5H-1,3-oxazole
CID 102276347
2-[[3-(bromomethyl)-2,4,6-trimethylphenyl]methyl]-4,4-dimethyl-5H-1,3-oxazole
CID 134855998
[2,4,6-trimethyl-3-[[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]methyl]phenyl]methanol
CID 134972439
2-[1-(4-Isobutylphenyl)ethyl]-4,5-dihydrooxazole
CID 20496658
4-Methyl-2-(4-phenylhexan-2-yl)-4,5-dihydro-1,3-oxazole
CID 20813396
4,4-dimethyl-2-[(3,4,5-trimethylphenyl)methyl]-5H-1,3-oxazole
CID 22949524
4-Propyl-2-[[2,4,6-trimethyl-3-[(4-propyl-4,5-dihydro-1,3-oxazol-2-yl)methyl]phenyl]methyl]-4,5-dihydro-1,3-oxazole
CID 58810718
2-[[2-Methyl-4-[(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)methyl]phenyl]methyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 70879083
4-Propyl-2-[[2,4,6-trimethyl-3-[2-(4-propyl-4,5-dihydro-1,3-oxazol-2-yl)ethyl]phenyl]methyl]-4,5-dihydro-1,3-oxazole
CID 143100329
(4S)-2-[(2S,3S)-3-methylpentan-2-yl]-4-[[2,4,6-tri(propan-2-yl)phenyl]methyl]-4,5-dihydro-1,3-oxazole
CID 161095950
4-Isopropyl-2-(4-methylbenzyl)-4,5-dihydrooxazole
CID 175064583

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[[3-(bromomethyl)-2,4,6-trimethylphenyl]methyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-2-[[3-(bromomethyl)-2,4,6-trimethylphenyl]methyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole (CID 134972440) is (4S)-2-[[3-(bromomethyl)-2,4,6-trimethylphenyl]methyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-2-[[3-(bromomethyl)-2,4,6-trimethylphenyl]methyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-2-[[3-(bromomethyl)-2,4,6-trimethylphenyl]methyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole is Cc1cc(C)c(CC2=N[C@@H](C(C)C)CO2)c(C)c1CBr.
What is the InChIKey of (4S)-2-[[3-(bromomethyl)-2,4,6-trimethylphenyl]methyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
The InChIKey is GRQDPASAPKZUDC-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H24BrNO/c1-10(2)16-9-20-17(19-16)7-14-11(3)6-12(4)15(8-18)13(14)5/h6,10,16H,7-9H2,1-5H3/t16-/m1/s1.
What are the key properties of (4S)-2-[[3-(bromomethyl)-2,4,6-trimethylphenyl]methyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
(4S)-2-[[3-(bromomethyl)-2,4,6-trimethylphenyl]methyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole has a molecular weight of 338.29 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[[3-(bromomethyl)-2,4,6-trimethylphenyl]methyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 134972440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).