(4S,5S)-5-(bromomethyl)-4-ethenyl-2-(3-methoxyphenyl)-4,5-dihydro-1,3-oxazole

C13H14BrNO2 — CID 135045110

IUPAC(4S,5S)-5-(bromomethyl)-4-ethenyl-2-(3-methoxyphenyl)-4,5-dihydro-1,3-oxazole
SMILESC=C[C@@H]1N=C(c2cccc(OC)c2)O[C@@H]1CBr
InChIInChI=1S/C13H14BrNO2/c1-3-11-12(8-14)17-13(15-11)9-5-4-6-10(7-9)16-2/h3-7,11-12H,1,8H2,2H3/t11-,12+/m0/s1
InChIKeyNARPJCGPMIGPHU-NWDGAFQWSA-N
MW296.16 g/mol
LogP2.79
Rot. Bonds4

About (4S,5S)-5-(bromomethyl)-4-ethenyl-2-(3-methoxyphenyl)-4,5-dihydro-1,3-oxazole

(4S,5S)-5-(bromomethyl)-4-ethenyl-2-(3-methoxyphenyl)-4,5-dihydro-1,3-oxazole (PubChem CID 135045110) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is (4S,5S)-5-(bromomethyl)-4-ethenyl-2-(3-methoxyphenyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S,5S)-5-(bromomethyl)-4-ethenyl-2-(3-methoxyphenyl)-4,5-dihydro-1,3-oxazole
PubChem CID135045110
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Name(4S,5S)-5-(bromomethyl)-4-ethenyl-2-(3-methoxyphenyl)-4,5-dihydro-1,3-oxazole
SMILESC=C[C@@H]1N=C(c2cccc(OC)c2)O[C@@H]1CBr
InChIInChI=1S/C13H14BrNO2/c1-3-11-12(8-14)17-13(15-11)9-5-4-6-10(7-9)16-2/h3-7,11-12H,1,8H2,2H3/t11-,12+/m0/s1
InChIKeyNARPJCGPMIGPHU-NWDGAFQWSA-N
XLogP2.79
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R,5R)-2-(3-methoxyphenyl)-4,5-diphenyl-4,5-dihydro-1,3-oxazole
CID 102576070
2,3,5,6-tetrakis(3-methoxyphenyl)pyrazine
CID 132941107
(4R,5R)-4,5-diphenyl-2-(3-prop-2-enoxyphenyl)-4,5-dihydro-1,3-oxazole
CID 102431667
azane;1-methoxy-3-(3-methoxyphenyl)benzene
CID 174719266
1-methoxy-3-(3-methoxyphenyl)benzene;sulfane
CID 175169762
1-bromo-3-(3-methoxyphenyl)benzene
CID 2757034
1-methoxy-3-[4-(4-methoxyphenyl)phenyl]benzene
CID 25138852
3-[2-(3-methoxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]propan-1-amine
CID 115060988
3-(bromomethyl)-4-(3-methoxyphenyl)pyridine
CID 115824632
1-methoxy-4-[3-(3-methoxyphenyl)phenyl]benzene
CID 66934064
2-chloro-5-(3-methoxyphenyl)-1,3-thiazole
CID 117259772
N-[[5-(3-methoxyphenyl)-1,3-thiazol-2-yl]methyl]cyclopentanamine
CID 53272487

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-(bromomethyl)-4-ethenyl-2-(3-methoxyphenyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S,5S)-5-(bromomethyl)-4-ethenyl-2-(3-methoxyphenyl)-4,5-dihydro-1,3-oxazole (CID 135045110) is (4S,5S)-5-(bromomethyl)-4-ethenyl-2-(3-methoxyphenyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S,5S)-5-(bromomethyl)-4-ethenyl-2-(3-methoxyphenyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S,5S)-5-(bromomethyl)-4-ethenyl-2-(3-methoxyphenyl)-4,5-dihydro-1,3-oxazole is C=C[C@@H]1N=C(c2cccc(OC)c2)O[C@@H]1CBr.
What is the InChIKey of (4S,5S)-5-(bromomethyl)-4-ethenyl-2-(3-methoxyphenyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is NARPJCGPMIGPHU-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H14BrNO2/c1-3-11-12(8-14)17-13(15-11)9-5-4-6-10(7-9)16-2/h3-7,11-12H,1,8H2,2H3/t11-,12+/m0/s1.
What are the key properties of (4S,5S)-5-(bromomethyl)-4-ethenyl-2-(3-methoxyphenyl)-4,5-dihydro-1,3-oxazole?
(4S,5S)-5-(bromomethyl)-4-ethenyl-2-(3-methoxyphenyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 296.16 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-(bromomethyl)-4-ethenyl-2-(3-methoxyphenyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 135045110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).