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

C19H14Br3NO3 — CID 19663038

IUPAC(4Z)-2-(4-bromophenyl)-4-[(3,5-dibromo-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCC(C)Oc1c(Br)cc(/C=C2\N=C(c3ccc(Br)cc3)OC2=O)cc1Br
InChIInChI=1S/C19H14Br3NO3/c1-10(2)25-17-14(21)7-11(8-15(17)22)9-16-19(24)26-18(23-16)12-3-5-13(20)6-4-12/h3-10H,1-2H3/b16-9-
InChIKeyMRYUHCBOJJLPQH-SXGWCWSVSA-N
MW544.04 g/mol
LogP6.11
Rot. Bonds4

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

(4Z)-2-(4-bromophenyl)-4-[(3,5-dibromo-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 19663038) has the molecular formula C19H14Br3NO3 and a molecular weight of 544.04 g/mol. Its IUPAC name is (4Z)-2-(4-bromophenyl)-4-[(3,5-dibromo-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(4-bromophenyl)-4-[(3,5-dibromo-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID19663038
Molecular FormulaC19H14Br3NO3
Molecular Weight544.04 g/mol
Exact Mass540.85
IUPAC Name(4Z)-2-(4-bromophenyl)-4-[(3,5-dibromo-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCC(C)Oc1c(Br)cc(/C=C2\N=C(c3ccc(Br)cc3)OC2=O)cc1Br
InChIInChI=1S/C19H14Br3NO3/c1-10(2)25-17-14(21)7-11(8-15(17)22)9-16-19(24)26-18(23-16)12-3-5-13(20)6-4-12/h3-10H,1-2H3/b16-9-
InChIKeyMRYUHCBOJJLPQH-SXGWCWSVSA-N
XLogP6.11
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.04
LogP ≤ 56.11
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-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 19662116
(4Z)-4-[(3,5-dibromo-4-propan-2-yloxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 19666059
(4Z)-4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
CID 979107
(4Z)-4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663866
(4Z)-4-[(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 19662119
(4Z)-4-[(3,5-dibromo-4-propan-2-yloxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19668103
(4Z)-4-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
CID 19668496
(4Z)-4-[[3-bromo-5-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-bromophenyl)-1,3-oxazol-5-one
CID 19663103
[2,6-dibromo-4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzoate
CID 19663118
2-(4-bromophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one
CID 2890621
[2-bromo-4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] propanoate
CID 19662761
(4Z)-4-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
CID 19668502

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(4-bromophenyl)-4-[(3,5-dibromo-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(4-bromophenyl)-4-[(3,5-dibromo-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one (CID 19663038) is (4Z)-2-(4-bromophenyl)-4-[(3,5-dibromo-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(4-bromophenyl)-4-[(3,5-dibromo-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(4-bromophenyl)-4-[(3,5-dibromo-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one is CC(C)Oc1c(Br)cc(/C=C2\N=C(c3ccc(Br)cc3)OC2=O)cc1Br.
What is the InChIKey of (4Z)-2-(4-bromophenyl)-4-[(3,5-dibromo-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is MRYUHCBOJJLPQH-SXGWCWSVSA-N. The full InChI is InChI=1S/C19H14Br3NO3/c1-10(2)25-17-14(21)7-11(8-15(17)22)9-16-19(24)26-18(23-16)12-3-5-13(20)6-4-12/h3-10H,1-2H3/b16-9-.
What are the key properties of (4Z)-2-(4-bromophenyl)-4-[(3,5-dibromo-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one?
(4Z)-2-(4-bromophenyl)-4-[(3,5-dibromo-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 544.04 g/mol, XLogP of 6.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(4-bromophenyl)-4-[(3,5-dibromo-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19663038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).