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

C20H18BrNO3 — CID 19669487

IUPAC(4Z)-2-(2-bromophenyl)-4-[(2-butoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCCCOc1ccccc1/C=C1\N=C(c2ccccc2Br)OC1=O
InChIInChI=1S/C20H18BrNO3/c1-2-3-12-24-18-11-7-4-8-14(18)13-17-20(23)25-19(22-17)15-9-5-6-10-16(15)21/h4-11,13H,2-3,12H2,1H3/b17-13-
InChIKeyKUWVOZSCOZNAHH-LGMDPLHJSA-N
MW400.27 g/mol
LogP4.97
Rot. Bonds6

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

(4Z)-2-(2-bromophenyl)-4-[(2-butoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 19669487) has the molecular formula C20H18BrNO3 and a molecular weight of 400.27 g/mol. Its IUPAC name is (4Z)-2-(2-bromophenyl)-4-[(2-butoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(2-bromophenyl)-4-[(2-butoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID19669487
Molecular FormulaC20H18BrNO3
Molecular Weight400.27 g/mol
Exact Mass399.05
IUPAC Name(4Z)-2-(2-bromophenyl)-4-[(2-butoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCCCOc1ccccc1/C=C1\N=C(c2ccccc2Br)OC1=O
InChIInChI=1S/C20H18BrNO3/c1-2-3-12-24-18-11-7-4-8-14(18)13-17-20(23)25-19(22-17)15-9-5-6-10-16(15)21/h4-11,13H,2-3,12H2,1H3/b17-13-
InChIKeyKUWVOZSCOZNAHH-LGMDPLHJSA-N
XLogP4.97
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-2-(2-bromophenyl)-4-[[2-[(2-bromophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19669382
(4Z)-2-(2-bromophenyl)-4-[(3,5-dibromo-4-butoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19669489
4-[(2-butoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 4203564
(4E)-2-(2-bromophenyl)-4-[(2-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1004822
(4Z)-2-(2-bromophenyl)-4-[(3-ethoxy-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 9313670
(4E)-4-[(2-butoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 2199088
2-(2-chlorophenyl)-4-[(2-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2875062
(4Z)-2-(2-bromophenyl)-4-[(4-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2199428
(4Z)-4-[(2-heptoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5285236
(4Z)-4-[[2-[(2-bromophenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19667976
4-[(2-butoxyphenyl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one
CID 2875249
(4E)-2-(2-bromophenyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1357622

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(2-bromophenyl)-4-[(2-butoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(2-bromophenyl)-4-[(2-butoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 19669487) is (4Z)-2-(2-bromophenyl)-4-[(2-butoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(2-bromophenyl)-4-[(2-butoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(2-bromophenyl)-4-[(2-butoxyphenyl)methylidene]-1,3-oxazol-5-one is CCCCOc1ccccc1/C=C1\N=C(c2ccccc2Br)OC1=O.
What is the InChIKey of (4Z)-2-(2-bromophenyl)-4-[(2-butoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is KUWVOZSCOZNAHH-LGMDPLHJSA-N. The full InChI is InChI=1S/C20H18BrNO3/c1-2-3-12-24-18-11-7-4-8-14(18)13-17-20(23)25-19(22-17)15-9-5-6-10-16(15)21/h4-11,13H,2-3,12H2,1H3/b17-13-.
What are the key properties of (4Z)-2-(2-bromophenyl)-4-[(2-butoxyphenyl)methylidene]-1,3-oxazol-5-one?
(4Z)-2-(2-bromophenyl)-4-[(2-butoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 400.27 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(2-bromophenyl)-4-[(2-butoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19669487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).