[2,4-dibromo-6-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate

C28H21Br2NO7 — CID 126195624

IUPAC[2,4-dibromo-6-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
SMILESCOc1cc(C2=N/C(=C\c3cc(Br)cc(Br)c3OC(=O)/C=C/c3ccccc3)C(=O)O2)cc(OC)c1OC
InChIInChI=1S/C28H21Br2NO7/c1-34-22-13-18(14-23(35-2)26(22)36-3)27-31-21(28(33)38-27)12-17-11-19(29)15-20(30)25(17)37-24(32)10-9-16-7-5-4-6-8-16/h4-15H,1-3H3/b10-9+,21-12-
InChIKeyGAJHWDBRXFQXBZ-RTLHQRDBSA-N
MW643.28 g/mol
LogP6.20
Rot. Bonds8

About [2,4-dibromo-6-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate

[2,4-dibromo-6-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate (PubChem CID 126195624) has the molecular formula C28H21Br2NO7 and a molecular weight of 643.28 g/mol. Its IUPAC name is [2,4-dibromo-6-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2,4-dibromo-6-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
PubChem CID126195624
Molecular FormulaC28H21Br2NO7
Molecular Weight643.28 g/mol
Exact Mass640.97
IUPAC Name[2,4-dibromo-6-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
SMILESCOc1cc(C2=N/C(=C\c3cc(Br)cc(Br)c3OC(=O)/C=C/c3ccccc3)C(=O)O2)cc(OC)c1OC
InChIInChI=1S/C28H21Br2NO7/c1-34-22-13-18(14-23(35-2)26(22)36-3)27-31-21(28(33)38-27)12-17-11-19(29)15-20(30)25(17)37-24(32)10-9-16-7-5-4-6-8-16/h4-15H,1-3H3/b10-9+,21-12-
InChIKeyGAJHWDBRXFQXBZ-RTLHQRDBSA-N
XLogP6.20
TPSA92.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.28
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2,4-dibromo-6-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 126200825
[2,4-dibromo-6-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
CID 126198950
[2-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4,6-dibromophenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 126198894
[2-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] 3-phenylprop-2-enoate
CID 2896516
[2,4-dibromo-6-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 126196076
(4Z)-2-(3-bromophenyl)-4-[(3,5-dibromo-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6523197
[2-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4,6-dibromophenyl] 3-methylbenzoate
CID 126198011
[2,4-dibromo-6-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126202380
[2-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 126198523
[4-[(E)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 1241389
(4E)-4-[(3-bromo-4-fluorophenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one
CID 92931425
(4Z)-4-[(3,5-dibromo-2-methoxyphenyl)methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19667755

Frequently Asked Questions

What is the IUPAC name of [2,4-dibromo-6-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [2,4-dibromo-6-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate (CID 126195624) is [2,4-dibromo-6-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [2,4-dibromo-6-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [2,4-dibromo-6-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate is COc1cc(C2=N/C(=C\c3cc(Br)cc(Br)c3OC(=O)/C=C/c3ccccc3)C(=O)O2)cc(OC)c1OC.
What is the InChIKey of [2,4-dibromo-6-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate?
The InChIKey is GAJHWDBRXFQXBZ-RTLHQRDBSA-N. The full InChI is InChI=1S/C28H21Br2NO7/c1-34-22-13-18(14-23(35-2)26(22)36-3)27-31-21(28(33)38-27)12-17-11-19(29)15-20(30)25(17)37-24(32)10-9-16-7-5-4-6-8-16/h4-15H,1-3H3/b10-9+,21-12-.
What are the key properties of [2,4-dibromo-6-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate?
[2,4-dibromo-6-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate has a molecular weight of 643.28 g/mol, XLogP of 6.20, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dibromo-6-[(Z)-[5-oxo-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 126195624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).