2-[2-(bromomethyl)-3,4-dimethoxyphenyl]-4,4-dimethyl-5H-1,3-oxazole

C14H18BrNO3 — CID 23043950

IUPAC2-[2-(bromomethyl)-3,4-dimethoxyphenyl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCOc1ccc(C2=NC(C)(C)CO2)c(CBr)c1OC
InChIInChI=1S/C14H18BrNO3/c1-14(2)8-19-13(16-14)9-5-6-11(17-3)12(18-4)10(9)7-15/h5-6H,7-8H2,1-4H3
InChIKeyQAFQDKJERIEPSF-UHFFFAOYSA-N
MW328.21 g/mol
LogP3.15
Rot. Bonds4

About 2-[2-(bromomethyl)-3,4-dimethoxyphenyl]-4,4-dimethyl-5H-1,3-oxazole

2-[2-(bromomethyl)-3,4-dimethoxyphenyl]-4,4-dimethyl-5H-1,3-oxazole (PubChem CID 23043950) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-3,4-dimethoxyphenyl]-4,4-dimethyl-5H-1,3-oxazole.

Molecular Properties

Compound Name2-[2-(bromomethyl)-3,4-dimethoxyphenyl]-4,4-dimethyl-5H-1,3-oxazole
PubChem CID23043950
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name2-[2-(bromomethyl)-3,4-dimethoxyphenyl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCOc1ccc(C2=NC(C)(C)CO2)c(CBr)c1OC
InChIInChI=1S/C14H18BrNO3/c1-14(2)8-19-13(16-14)9-5-6-11(17-3)12(18-4)10(9)7-15/h5-6H,7-8H2,1-4H3
InChIKeyQAFQDKJERIEPSF-UHFFFAOYSA-N
XLogP3.15
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-methoxynaphthalen-2-yl)-4,4-dimethyl-5H-1,3-oxazole;hydrochloride
CID 21275658
2-(5-chloro-2,3-dimethoxyphenyl)-4,4-dimethyl-5H-1,3-oxazole
CID 14665480
2-(2,3-difluoro-4,5-dimethoxyphenyl)-4,4-dimethyl-5H-1,3-oxazole
CID 10890971
1,2-bis(bromomethyl)-3,4-dimethoxybenzene
CID 154091401
2-(1-ethylnaphthalen-2-yl)-4,4-dimethyl-5H-1,3-oxazole
CID 10848489
2-[2,6-bis(bromomethyl)-3-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole
CID 13047080
2-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyphenyl]acetaldehyde
CID 12701133
methyl 2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-6-methoxybenzoate
CID 131843851
tert-butyl N-[2-[2-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2,3-dimethoxyphenyl]phenyl]ethyl]-N-methylcarbamate
CID 10950758
2-(2-azido-4-chloro-3-methoxyphenyl)-4,4-dimethyl-5H-1,3-oxazole
CID 14591299
4,4-dimethyl-2-naphthalen-1-yl-5H-1,3-oxazole
CID 4299365
(1S,2S)-2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalene-1-carbonitrile
CID 66743533

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-3,4-dimethoxyphenyl]-4,4-dimethyl-5H-1,3-oxazole?
The IUPAC name of 2-[2-(bromomethyl)-3,4-dimethoxyphenyl]-4,4-dimethyl-5H-1,3-oxazole (CID 23043950) is 2-[2-(bromomethyl)-3,4-dimethoxyphenyl]-4,4-dimethyl-5H-1,3-oxazole.
What is the SMILES notation for 2-[2-(bromomethyl)-3,4-dimethoxyphenyl]-4,4-dimethyl-5H-1,3-oxazole?
The canonical SMILES for 2-[2-(bromomethyl)-3,4-dimethoxyphenyl]-4,4-dimethyl-5H-1,3-oxazole is COc1ccc(C2=NC(C)(C)CO2)c(CBr)c1OC.
What is the InChIKey of 2-[2-(bromomethyl)-3,4-dimethoxyphenyl]-4,4-dimethyl-5H-1,3-oxazole?
The InChIKey is QAFQDKJERIEPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-14(2)8-19-13(16-14)9-5-6-11(17-3)12(18-4)10(9)7-15/h5-6H,7-8H2,1-4H3.
What are the key properties of 2-[2-(bromomethyl)-3,4-dimethoxyphenyl]-4,4-dimethyl-5H-1,3-oxazole?
2-[2-(bromomethyl)-3,4-dimethoxyphenyl]-4,4-dimethyl-5H-1,3-oxazole has a molecular weight of 328.21 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-3,4-dimethoxyphenyl]-4,4-dimethyl-5H-1,3-oxazole is sourced from PubChem (CID 23043950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).