N-[4-[(4Z)-4-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide

C27H23BrN2O5 — CID 19666250

IUPACN-[4-[(4Z)-4-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
SMILESCCOc1cc(/C=C2\N=C(c3ccc(NC(C)=O)cc3)OC2=O)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C27H23BrN2O5/c1-3-33-24-15-19(13-22(28)25(24)34-16-18-7-5-4-6-8-18)14-23-27(32)35-26(30-23)20-9-11-21(12-10-20)29-17(2)31/h4-15H,3,16H2,1-2H3,(H,29,31)/b23-14-
InChIKeyJYXDUAHCRAEPBP-UCQKPKSFSA-N
MW535.39 g/mol
LogP5.73
Rot. Bonds8

About N-[4-[(4Z)-4-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide

N-[4-[(4Z)-4-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide (PubChem CID 19666250) has the molecular formula C27H23BrN2O5 and a molecular weight of 535.39 g/mol. Its IUPAC name is N-[4-[(4Z)-4-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(4Z)-4-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
PubChem CID19666250
Molecular FormulaC27H23BrN2O5
Molecular Weight535.39 g/mol
Exact Mass534.08
IUPAC NameN-[4-[(4Z)-4-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
SMILESCCOc1cc(/C=C2\N=C(c3ccc(NC(C)=O)cc3)OC2=O)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C27H23BrN2O5/c1-3-33-24-15-19(13-22(28)25(24)34-16-18-7-5-4-6-8-18)14-23-27(32)35-26(30-23)20-9-11-21(12-10-20)29-17(2)31/h4-15H,3,16H2,1-2H3,(H,29,31)/b23-14-
InChIKeyJYXDUAHCRAEPBP-UCQKPKSFSA-N
XLogP5.73
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.39
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(4Z)-4-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
CID 19666388
N-[4-[(4Z)-4-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
CID 19666670
(4Z)-4-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-bromophenyl)-1,3-oxazol-5-one
CID 19662736
[4-[(Z)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-bromo-6-ethoxyphenyl] acetate
CID 19666203
(4Z)-4-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663678
(4Z)-4-[[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663780
N-[4-[(4Z)-4-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
CID 19666351
(4E)-4-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 993841
N-[4-[(4Z)-4-[[3-chloro-5-ethoxy-4-[(3-iodophenyl)methoxy]phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
CID 19666471
(4Z)-4-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
CID 19670633
N-[4-[(4Z)-4-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
CID 19666370
(4Z)-4-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663651

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4Z)-4-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide?
The IUPAC name of N-[4-[(4Z)-4-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide (CID 19666250) is N-[4-[(4Z)-4-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(4Z)-4-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[(4Z)-4-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide is CCOc1cc(/C=C2\N=C(c3ccc(NC(C)=O)cc3)OC2=O)cc(Br)c1OCc1ccccc1.
What is the InChIKey of N-[4-[(4Z)-4-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide?
The InChIKey is JYXDUAHCRAEPBP-UCQKPKSFSA-N. The full InChI is InChI=1S/C27H23BrN2O5/c1-3-33-24-15-19(13-22(28)25(24)34-16-18-7-5-4-6-8-18)14-23-27(32)35-26(30-23)20-9-11-21(12-10-20)29-17(2)31/h4-15H,3,16H2,1-2H3,(H,29,31)/b23-14-.
What are the key properties of N-[4-[(4Z)-4-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide?
N-[4-[(4Z)-4-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide has a molecular weight of 535.39 g/mol, XLogP of 5.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4Z)-4-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide is sourced from PubChem (CID 19666250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).