(4Z)-4-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one

C24H19Br2NO3 — CID 19674913

IUPAC(4Z)-4-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
SMILESCC(C)COc1c(Br)cc(/C=C2\N=C(c3ccc4ccccc4c3)OC2=O)cc1Br
InChIInChI=1S/C24H19Br2NO3/c1-14(2)13-29-22-19(25)9-15(10-20(22)26)11-21-24(28)30-23(27-21)18-8-7-16-5-3-4-6-17(16)12-18/h3-12,14H,13H2,1-2H3/b21-11-
InChIKeyUURLSLNFAOULEH-NHDPSOOVSA-N
MW529.23 g/mol
LogP6.74
Rot. Bonds5

About (4Z)-4-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one

(4Z)-4-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one (PubChem CID 19674913) has the molecular formula C24H19Br2NO3 and a molecular weight of 529.23 g/mol. Its IUPAC name is (4Z)-4-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
PubChem CID19674913
Molecular FormulaC24H19Br2NO3
Molecular Weight529.23 g/mol
Exact Mass526.97
IUPAC Name(4Z)-4-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
SMILESCC(C)COc1c(Br)cc(/C=C2\N=C(c3ccc4ccccc4c3)OC2=O)cc1Br
InChIInChI=1S/C24H19Br2NO3/c1-14(2)13-29-22-19(25)9-15(10-20(22)26)11-21-24(28)30-23(27-21)18-8-7-16-5-3-4-6-17(16)12-18/h3-12,14H,13H2,1-2H3/b21-11-
InChIKeyUURLSLNFAOULEH-NHDPSOOVSA-N
XLogP6.74
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.23
LogP ≤ 56.74
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)-4-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one
CID 19672015
(4Z)-4-[[3,5-dibromo-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 19674607
(4Z)-4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 1353728
(4Z)-4-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 19674644
(4Z)-4-[[3,5-dibromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 19674746
(4Z)-4-[(3,5-dibromo-4-phenacyloxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 19674900
(4Z)-2-(4-chloro-3-nitrophenyl)-4-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 19662637
(4Z)-4-[[3-bromo-5-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-bromophenyl)-1,3-oxazol-5-one
CID 19663103
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
[2-bromo-6-ethoxy-4-[(Z)-(2-naphthalen-2-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] butanoate
CID 19674600
(4Z)-4-[(3,5-diiodo-4-propan-2-yloxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 19674853

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one (CID 19674913) is (4Z)-4-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one is CC(C)COc1c(Br)cc(/C=C2\N=C(c3ccc4ccccc4c3)OC2=O)cc1Br.
What is the InChIKey of (4Z)-4-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one?
The InChIKey is UURLSLNFAOULEH-NHDPSOOVSA-N. The full InChI is InChI=1S/C24H19Br2NO3/c1-14(2)13-29-22-19(25)9-15(10-20(22)26)11-21-24(28)30-23(27-21)18-8-7-16-5-3-4-6-17(16)12-18/h3-12,14H,13H2,1-2H3/b21-11-.
What are the key properties of (4Z)-4-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one?
(4Z)-4-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one has a molecular weight of 529.23 g/mol, XLogP of 6.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[3,5-dibromo-4-(2-methylpropoxy)phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one is sourced from PubChem (CID 19674913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).