(4Z)-4-[(3,5-dibromo-4-propan-2-yloxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one

C20H17Br2NO3 — CID 19668103

IUPAC(4Z)-4-[(3,5-dibromo-4-propan-2-yloxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
SMILESCc1ccccc1C1=N/C(=C\c2cc(Br)c(OC(C)C)c(Br)c2)C(=O)O1
InChIInChI=1S/C20H17Br2NO3/c1-11(2)25-18-15(21)8-13(9-16(18)22)10-17-20(24)26-19(23-17)14-7-5-4-6-12(14)3/h4-11H,1-3H3/b17-10-
InChIKeyKGTBMVJWLYHJEJ-YVLHZVERSA-N
MW479.17 g/mol
LogP5.65
Rot. Bonds4

About (4Z)-4-[(3,5-dibromo-4-propan-2-yloxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one

(4Z)-4-[(3,5-dibromo-4-propan-2-yloxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one (PubChem CID 19668103) has the molecular formula C20H17Br2NO3 and a molecular weight of 479.17 g/mol. Its IUPAC name is (4Z)-4-[(3,5-dibromo-4-propan-2-yloxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(3,5-dibromo-4-propan-2-yloxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
PubChem CID19668103
Molecular FormulaC20H17Br2NO3
Molecular Weight479.17 g/mol
Exact Mass476.96
IUPAC Name(4Z)-4-[(3,5-dibromo-4-propan-2-yloxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
SMILESCc1ccccc1C1=N/C(=C\c2cc(Br)c(OC(C)C)c(Br)c2)C(=O)O1
InChIInChI=1S/C20H17Br2NO3/c1-11(2)25-18-15(21)8-13(9-16(18)22)10-17-20(24)26-19(23-17)14-7-5-4-6-12(14)3/h4-11H,1-3H3/b17-10-
InChIKeyKGTBMVJWLYHJEJ-YVLHZVERSA-N
XLogP5.65
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.17
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4Z)-4-[(3,5-dibromo-4-propan-2-yloxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4Z)-2-(4-bromophenyl)-4-[(3,5-dibromo-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19663038
(4Z)-4-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19668108
(4Z)-4-[(4-butan-2-yloxy-3,5-diiodophenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19668160
(4E)-4-[(3-bromo-4-methoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 56689330
(4Z)-4-[(3,5-dibromo-4-phenacyloxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19668153
(4Z)-4-[(3,5-dibromo-4-propan-2-yloxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 19666059
(4Z)-2-(2-methylphenyl)-4-[[4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl]methylidene]-1,3-oxazol-5-one
CID 93051206
(4Z)-4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663866
[2-bromo-6-methoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
CID 19667824
(4Z)-4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 19662116
(4Z)-4-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19667755
(4Z)-4-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19667877

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3,5-dibromo-4-propan-2-yloxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(3,5-dibromo-4-propan-2-yloxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one (CID 19668103) is (4Z)-4-[(3,5-dibromo-4-propan-2-yloxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(3,5-dibromo-4-propan-2-yloxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(3,5-dibromo-4-propan-2-yloxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one is Cc1ccccc1C1=N/C(=C\c2cc(Br)c(OC(C)C)c(Br)c2)C(=O)O1.
What is the InChIKey of (4Z)-4-[(3,5-dibromo-4-propan-2-yloxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one?
The InChIKey is KGTBMVJWLYHJEJ-YVLHZVERSA-N. The full InChI is InChI=1S/C20H17Br2NO3/c1-11(2)25-18-15(21)8-13(9-16(18)22)10-17-20(24)26-19(23-17)14-7-5-4-6-12(14)3/h4-11H,1-3H3/b17-10-.
What are the key properties of (4Z)-4-[(3,5-dibromo-4-propan-2-yloxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one?
(4Z)-4-[(3,5-dibromo-4-propan-2-yloxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one has a molecular weight of 479.17 g/mol, XLogP of 5.65, 4 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-propan-2-yloxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19668103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).