(4E)-4-[[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one

C25H20BrNO4 — CID 2271869

IUPAC(4E)-4-[[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
SMILESCOc1cccc(/C=C2/N=C(c3ccc(C)cc3)OC2=O)c1OCc1ccc(Br)cc1
InChIInChI=1S/C25H20BrNO4/c1-16-6-10-18(11-7-16)24-27-21(25(28)31-24)14-19-4-3-5-22(29-2)23(19)30-15-17-8-12-20(26)13-9-17/h3-14H,15H2,1-2H3/b21-14+
InChIKeyMMLCAMAQYVGEKG-KGENOOAVSA-N
MW478.34 g/mol
LogP5.69
Rot. Bonds6

About (4E)-4-[[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one

(4E)-4-[[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one (PubChem CID 2271869) has the molecular formula C25H20BrNO4 and a molecular weight of 478.34 g/mol. Its IUPAC name is (4E)-4-[[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
PubChem CID2271869
Molecular FormulaC25H20BrNO4
Molecular Weight478.34 g/mol
Exact Mass477.06
IUPAC Name(4E)-4-[[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
SMILESCOc1cccc(/C=C2/N=C(c3ccc(C)cc3)OC2=O)c1OCc1ccc(Br)cc1
InChIInChI=1S/C25H20BrNO4/c1-16-6-10-18(11-7-16)24-27-21(25(28)31-24)14-19-4-3-5-22(29-2)23(19)30-15-17-8-12-20(26)13-9-17/h3-14H,15H2,1-2H3/b21-14+
InChIKeyMMLCAMAQYVGEKG-KGENOOAVSA-N
XLogP5.69
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.34
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-[[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one
CID 19672064
(4Z)-2-(4-bromophenyl)-4-[[2-[(3-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 19663149
(4Z)-4-[[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 19674958
(4Z)-4-[[2-[(2-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663955
N-[4-[(4Z)-4-[[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
CID 19666674
(4Z)-2-(4-fluorophenyl)-4-[[2-[(3-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 19669977
(4Z)-4-[[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 19669974
(4Z)-4-[[2-[(2-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
CID 19668756
(4Z)-4-[(2-ethoxy-3-methoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 6488534
(4Z)-4-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665497
(4Z)-2-(4-bromophenyl)-4-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 19662825
(4Z)-2-(4-fluorophenyl)-4-[(3-methoxy-2-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19669970

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one (CID 2271869) is (4E)-4-[[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one is COc1cccc(/C=C2/N=C(c3ccc(C)cc3)OC2=O)c1OCc1ccc(Br)cc1.
What is the InChIKey of (4E)-4-[[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one?
The InChIKey is MMLCAMAQYVGEKG-KGENOOAVSA-N. The full InChI is InChI=1S/C25H20BrNO4/c1-16-6-10-18(11-7-16)24-27-21(25(28)31-24)14-19-4-3-5-22(29-2)23(19)30-15-17-8-12-20(26)13-9-17/h3-14H,15H2,1-2H3/b21-14+.
What are the key properties of (4E)-4-[[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one?
(4E)-4-[[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one has a molecular weight of 478.34 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 2271869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).