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

C20H16Br3NO3 — CID 19669489

IUPAC(4Z)-2-(2-bromophenyl)-4-[(3,5-dibromo-4-butoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCCCOc1c(Br)cc(/C=C2\N=C(c3ccccc3Br)OC2=O)cc1Br
InChIInChI=1S/C20H16Br3NO3/c1-2-3-8-26-18-15(22)9-12(10-16(18)23)11-17-20(25)27-19(24-17)13-6-4-5-7-14(13)21/h4-7,9-11H,2-3,8H2,1H3/b17-11-
InChIKeyPVQUGMWTTOLVAR-BOPFTXTBSA-N
MW558.06 g/mol
LogP6.50
Rot. Bonds6

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

(4Z)-2-(2-bromophenyl)-4-[(3,5-dibromo-4-butoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 19669489) has the molecular formula C20H16Br3NO3 and a molecular weight of 558.06 g/mol. Its IUPAC name is (4Z)-2-(2-bromophenyl)-4-[(3,5-dibromo-4-butoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(2-bromophenyl)-4-[(3,5-dibromo-4-butoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID19669489
Molecular FormulaC20H16Br3NO3
Molecular Weight558.06 g/mol
Exact Mass554.87
IUPAC Name(4Z)-2-(2-bromophenyl)-4-[(3,5-dibromo-4-butoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCCCOc1c(Br)cc(/C=C2\N=C(c3ccccc3Br)OC2=O)cc1Br
InChIInChI=1S/C20H16Br3NO3/c1-2-3-8-26-18-15(22)9-12(10-16(18)23)11-17-20(25)27-19(24-17)13-6-4-5-7-14(13)21/h4-7,9-11H,2-3,8H2,1H3/b17-11-
InChIKeyPVQUGMWTTOLVAR-BOPFTXTBSA-N
XLogP6.50
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.06
LogP ≤ 56.50
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

[2,6-dibromo-4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
CID 19669245
(4Z)-2-(2-chloro-5-iodophenyl)-4-[(3,5-dibromo-4-butoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19673862
(4Z)-2-(2-bromophenyl)-4-[(2-butoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19669487
(4Z)-2-(2-bromophenyl)-4-[(4-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2199428
(4E)-2-(2-bromophenyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1357622
(4Z)-4-[(3,5-dibromo-4-propoxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one
CID 19670036
ethyl 2-[2-bromo-4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-ethoxyphenoxy]acetate
CID 19669537
(4E)-2-(2-bromophenyl)-4-[(4-methoxy-3-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2199382
(4Z)-4-[[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2-(2-bromophenyl)-1,3-oxazol-5-one
CID 19669403
(4Z)-2-(2-chlorophenyl)-4-[[3,5-dibromo-4-[(2-bromophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19664178
(4Z)-2-(2-bromophenyl)-4-[[3,5-diiodo-4-(2-phenylethoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 19669520
[4-[(Z)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
CID 19669242

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(2-bromophenyl)-4-[(3,5-dibromo-4-butoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(2-bromophenyl)-4-[(3,5-dibromo-4-butoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 19669489) is (4Z)-2-(2-bromophenyl)-4-[(3,5-dibromo-4-butoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(2-bromophenyl)-4-[(3,5-dibromo-4-butoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(2-bromophenyl)-4-[(3,5-dibromo-4-butoxyphenyl)methylidene]-1,3-oxazol-5-one is CCCCOc1c(Br)cc(/C=C2\N=C(c3ccccc3Br)OC2=O)cc1Br.
What is the InChIKey of (4Z)-2-(2-bromophenyl)-4-[(3,5-dibromo-4-butoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is PVQUGMWTTOLVAR-BOPFTXTBSA-N. The full InChI is InChI=1S/C20H16Br3NO3/c1-2-3-8-26-18-15(22)9-12(10-16(18)23)11-17-20(25)27-19(24-17)13-6-4-5-7-14(13)21/h4-7,9-11H,2-3,8H2,1H3/b17-11-.
What are the key properties of (4Z)-2-(2-bromophenyl)-4-[(3,5-dibromo-4-butoxyphenyl)methylidene]-1,3-oxazol-5-one?
(4Z)-2-(2-bromophenyl)-4-[(3,5-dibromo-4-butoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 558.06 g/mol, XLogP of 6.50, 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-[(3,5-dibromo-4-butoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19669489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).