(4Z)-4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one

C22H16BrNO4 — CID 1353728

IUPAC(4Z)-4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
SMILESCOc1cc(/C=C2\N=C(c3ccc4ccccc4c3)OC2=O)cc(Br)c1OC
InChIInChI=1S/C22H16BrNO4/c1-26-19-11-13(9-17(23)20(19)27-2)10-18-22(25)28-21(24-18)16-8-7-14-5-3-4-6-15(14)12-16/h3-12H,1-2H3/b18-10-
InChIKeyCKAMTSIXELBARU-ZDLGFXPLSA-N
MW438.28 g/mol
LogP4.96
Rot. Bonds4

About (4Z)-4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one

(4Z)-4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one (PubChem CID 1353728) has the molecular formula C22H16BrNO4 and a molecular weight of 438.28 g/mol. Its IUPAC name is (4Z)-4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
PubChem CID1353728
Molecular FormulaC22H16BrNO4
Molecular Weight438.28 g/mol
Exact Mass437.03
IUPAC Name(4Z)-4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
SMILESCOc1cc(/C=C2\N=C(c3ccc4ccccc4c3)OC2=O)cc(Br)c1OC
InChIInChI=1S/C22H16BrNO4/c1-26-19-11-13(9-17(23)20(19)27-2)10-18-22(25)28-21(24-18)16-8-7-14-5-3-4-6-15(14)12-16/h3-12H,1-2H3/b18-10-
InChIKeyCKAMTSIXELBARU-ZDLGFXPLSA-N
XLogP4.96
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.28
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4Z)-4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one with MolForge

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Related Compounds

(4Z)-4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
CID 979107
(4Z)-4-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 19674913
(4Z)-4-[(4-methoxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 9313256
(4Z)-4-[[3,5-dibromo-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 19674607
ethyl 2-[2-bromo-6-ethoxy-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate
CID 19674884
[2,6-dibromo-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzoate
CID 19674931
(4Z)-4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663866
(4Z)-4-[(2-methoxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 9313262
[2-bromo-6-ethoxy-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] butanoate
CID 19674600
(4Z)-4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 19662116
4-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 2875011
(4Z)-4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 19664455

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one (CID 1353728) is (4Z)-4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one is COc1cc(/C=C2\N=C(c3ccc4ccccc4c3)OC2=O)cc(Br)c1OC.
What is the InChIKey of (4Z)-4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one?
The InChIKey is CKAMTSIXELBARU-ZDLGFXPLSA-N. The full InChI is InChI=1S/C22H16BrNO4/c1-26-19-11-13(9-17(23)20(19)27-2)10-18-22(25)28-21(24-18)16-8-7-14-5-3-4-6-15(14)12-16/h3-12H,1-2H3/b18-10-.
What are the key properties of (4Z)-4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one?
(4Z)-4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one has a molecular weight of 438.28 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one is sourced from PubChem (CID 1353728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).