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

C20H18BrNO3 — CID 19663091

IUPAC(4Z)-2-(4-bromophenyl)-4-[(4-butan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCC(C)Oc1ccc(/C=C2\N=C(c3ccc(Br)cc3)OC2=O)cc1
InChIInChI=1S/C20H18BrNO3/c1-3-13(2)24-17-10-4-14(5-11-17)12-18-20(23)25-19(22-18)15-6-8-16(21)9-7-15/h4-13H,3H2,1-2H3/b18-12-
InChIKeyYKJFAQOAYHCEHM-PDGQHHTCSA-N
MW400.27 g/mol
LogP4.97
Rot. Bonds5

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

(4Z)-2-(4-bromophenyl)-4-[(4-butan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 19663091) has the molecular formula C20H18BrNO3 and a molecular weight of 400.27 g/mol. Its IUPAC name is (4Z)-2-(4-bromophenyl)-4-[(4-butan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(4-bromophenyl)-4-[(4-butan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID19663091
Molecular FormulaC20H18BrNO3
Molecular Weight400.27 g/mol
Exact Mass399.05
IUPAC Name(4Z)-2-(4-bromophenyl)-4-[(4-butan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCC(C)Oc1ccc(/C=C2\N=C(c3ccc(Br)cc3)OC2=O)cc1
InChIInChI=1S/C20H18BrNO3/c1-3-13(2)24-17-10-4-14(5-11-17)12-18-20(23)25-19(22-18)15-6-8-16(21)9-7-15/h4-13H,3H2,1-2H3/b18-12-
InChIKeyYKJFAQOAYHCEHM-PDGQHHTCSA-N
XLogP4.97
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.27
LogP ≤ 54.97
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)-2-(4-bromophenyl)-4-[[4-(3-methylbutoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 2398103
[4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
CID 19662723
2-(4-bromophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one
CID 2890621
(4Z)-4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one
CID 126015286
2-(4-bromophenyl)-4-[(4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3451886
4-[(4-bromophenyl)methylidene]-2-(4-tert-butylphenyl)-1,3-oxazol-5-one
CID 3102617
(4Z)-2-(4-bromophenyl)-4-[(3,5-dibromo-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19663038
(4E)-2-(4-bromophenyl)-4-[(4-methylsulfanylphenyl)methylidene]-1,3-oxazol-5-one
CID 18532776
2-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3328418
4-[(4-bromophenyl)methylidene]-2-pyridin-4-yl-1,3-oxazol-5-one
CID 5146660
(4Z)-2-(4-bromophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19662717
(4Z)-4-[(4-bromophenyl)methylidene]-2-(4-hexylphenyl)-1,3-oxazol-5-one
CID 6297754

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(4-bromophenyl)-4-[(4-butan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(4-bromophenyl)-4-[(4-butan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one (CID 19663091) is (4Z)-2-(4-bromophenyl)-4-[(4-butan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(4-bromophenyl)-4-[(4-butan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(4-bromophenyl)-4-[(4-butan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one is CCC(C)Oc1ccc(/C=C2\N=C(c3ccc(Br)cc3)OC2=O)cc1.
What is the InChIKey of (4Z)-2-(4-bromophenyl)-4-[(4-butan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is YKJFAQOAYHCEHM-PDGQHHTCSA-N. The full InChI is InChI=1S/C20H18BrNO3/c1-3-13(2)24-17-10-4-14(5-11-17)12-18-20(23)25-19(22-18)15-6-8-16(21)9-7-15/h4-13H,3H2,1-2H3/b18-12-.
What are the key properties of (4Z)-2-(4-bromophenyl)-4-[(4-butan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one?
(4Z)-2-(4-bromophenyl)-4-[(4-butan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 400.27 g/mol, XLogP of 4.97, 5 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-[(4-butan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19663091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).