2-(2-bromophenyl)-4-[(4-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one

C23H16BrNO3 — CID 4018317

IUPAC2-(2-bromophenyl)-4-[(4-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccccc2Br)=NC1=Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C23H16BrNO3/c24-20-9-5-4-8-19(20)22-25-21(23(26)28-22)14-16-10-12-18(13-11-16)27-15-17-6-2-1-3-7-17/h1-14H,15H2
InChIKeyDVYZPXRWPGYQJU-UHFFFAOYSA-N
MW434.29 g/mol
LogP5.37
Rot. Bonds5

About 2-(2-bromophenyl)-4-[(4-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one

2-(2-bromophenyl)-4-[(4-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 4018317) has the molecular formula C23H16BrNO3 and a molecular weight of 434.29 g/mol. Its IUPAC name is 2-(2-bromophenyl)-4-[(4-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(2-bromophenyl)-4-[(4-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID4018317
Molecular FormulaC23H16BrNO3
Molecular Weight434.29 g/mol
Exact Mass433.03
IUPAC Name2-(2-bromophenyl)-4-[(4-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2ccccc2Br)=NC1=Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C23H16BrNO3/c24-20-9-5-4-8-19(20)22-25-21(23(26)28-22)14-16-10-12-18(13-11-16)27-15-17-6-2-1-3-7-17/h1-14H,15H2
InChIKeyDVYZPXRWPGYQJU-UHFFFAOYSA-N
XLogP5.37
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.29
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-2-(2-bromophenyl)-4-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19669275
(4E)-2-(2-bromophenyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1357622
4-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-2-(2-bromophenyl)-1,3-oxazol-5-one
CID 4301445
(4Z)-2-(2-bromophenyl)-4-[[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19669251
(4Z)-2-(2-bromophenyl)-4-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19669455
(4Z)-2-(2-bromophenyl)-4-[(4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2203780
(4Z)-2-(2-bromophenyl)-4-[(4-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2199428
(4Z)-4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19667950
(4Z)-4-[(4-phenylmethoxyphenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665278
(4Z)-2-(2-bromophenyl)-4-[[3-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19669393
(4E)-2-(2-bromophenyl)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 124642929
(4Z)-4-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one
CID 19664161

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-4-[(4-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-(2-bromophenyl)-4-[(4-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 4018317) is 2-(2-bromophenyl)-4-[(4-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-(2-bromophenyl)-4-[(4-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-(2-bromophenyl)-4-[(4-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one is O=C1OC(c2ccccc2Br)=NC1=Cc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 2-(2-bromophenyl)-4-[(4-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is DVYZPXRWPGYQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrNO3/c24-20-9-5-4-8-19(20)22-25-21(23(26)28-22)14-16-10-12-18(13-11-16)27-15-17-6-2-1-3-7-17/h1-14H,15H2.
What are the key properties of 2-(2-bromophenyl)-4-[(4-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one?
2-(2-bromophenyl)-4-[(4-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 434.29 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-4-[(4-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 4018317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).