4-(4-bromophenyl)-2-(3,5-dimethoxyphenyl)-4H-1,3-oxazol-5-one

C17H14BrNO4 — CID 42624931

IUPAC4-(4-bromophenyl)-2-(3,5-dimethoxyphenyl)-4H-1,3-oxazol-5-one
SMILESCOc1cc(OC)cc(C2=NC(c3ccc(Br)cc3)C(=O)O2)c1
InChIInChI=1S/C17H14BrNO4/c1-21-13-7-11(8-14(9-13)22-2)16-19-15(17(20)23-16)10-3-5-12(18)6-4-10/h3-9,15H,1-2H3
InChIKeyGNTOMMYAINZSFD-UHFFFAOYSA-N
MW376.21 g/mol
LogP3.51
Rot. Bonds4

About 4-(4-bromophenyl)-2-(3,5-dimethoxyphenyl)-4H-1,3-oxazol-5-one

4-(4-bromophenyl)-2-(3,5-dimethoxyphenyl)-4H-1,3-oxazol-5-one (PubChem CID 42624931) has the molecular formula C17H14BrNO4 and a molecular weight of 376.21 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-(3,5-dimethoxyphenyl)-4H-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-(3,5-dimethoxyphenyl)-4H-1,3-oxazol-5-one
PubChem CID42624931
Molecular FormulaC17H14BrNO4
Molecular Weight376.21 g/mol
Exact Mass375.01
IUPAC Name4-(4-bromophenyl)-2-(3,5-dimethoxyphenyl)-4H-1,3-oxazol-5-one
SMILESCOc1cc(OC)cc(C2=NC(c3ccc(Br)cc3)C(=O)O2)c1
InChIInChI=1S/C17H14BrNO4/c1-21-13-7-11(8-14(9-13)22-2)16-19-15(17(20)23-16)10-3-5-12(18)6-4-10/h3-9,15H,1-2H3
InChIKeyGNTOMMYAINZSFD-UHFFFAOYSA-N
XLogP3.51
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.21
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-(3,5-dimethoxyphenyl)-4H-1,3-oxazol-5-one?
The IUPAC name of 4-(4-bromophenyl)-2-(3,5-dimethoxyphenyl)-4H-1,3-oxazol-5-one (CID 42624931) is 4-(4-bromophenyl)-2-(3,5-dimethoxyphenyl)-4H-1,3-oxazol-5-one.
What is the SMILES notation for 4-(4-bromophenyl)-2-(3,5-dimethoxyphenyl)-4H-1,3-oxazol-5-one?
The canonical SMILES for 4-(4-bromophenyl)-2-(3,5-dimethoxyphenyl)-4H-1,3-oxazol-5-one is COc1cc(OC)cc(C2=NC(c3ccc(Br)cc3)C(=O)O2)c1.
What is the InChIKey of 4-(4-bromophenyl)-2-(3,5-dimethoxyphenyl)-4H-1,3-oxazol-5-one?
The InChIKey is GNTOMMYAINZSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO4/c1-21-13-7-11(8-14(9-13)22-2)16-19-15(17(20)23-16)10-3-5-12(18)6-4-10/h3-9,15H,1-2H3.
What are the key properties of 4-(4-bromophenyl)-2-(3,5-dimethoxyphenyl)-4H-1,3-oxazol-5-one?
4-(4-bromophenyl)-2-(3,5-dimethoxyphenyl)-4H-1,3-oxazol-5-one has a molecular weight of 376.21 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-(3,5-dimethoxyphenyl)-4H-1,3-oxazol-5-one is sourced from PubChem (CID 42624931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).