N-[4-[(4Z)-4-[[3-[(4-iodophenyl)methoxy]phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide

C25H19IN2O4 — CID 19666449

IUPACN-[4-[(4Z)-4-[[3-[(4-iodophenyl)methoxy]phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2=N/C(=C\c3cccc(OCc4ccc(I)cc4)c3)C(=O)O2)cc1
InChIInChI=1S/C25H19IN2O4/c1-16(29)27-21-11-7-19(8-12-21)24-28-23(25(30)32-24)14-18-3-2-4-22(13-18)31-15-17-5-9-20(26)10-6-17/h2-14H,15H2,1H3,(H,27,29)/b23-14-
InChIKeyATWWYFFWHJYQRN-UCQKPKSFSA-N
MW538.34 g/mol
LogP5.17
Rot. Bonds6

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

N-[4-[(4Z)-4-[[3-[(4-iodophenyl)methoxy]phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide (PubChem CID 19666449) has the molecular formula C25H19IN2O4 and a molecular weight of 538.34 g/mol. Its IUPAC name is N-[4-[(4Z)-4-[[3-[(4-iodophenyl)methoxy]phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(4Z)-4-[[3-[(4-iodophenyl)methoxy]phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
PubChem CID19666449
Molecular FormulaC25H19IN2O4
Molecular Weight538.34 g/mol
Exact Mass538.04
IUPAC NameN-[4-[(4Z)-4-[[3-[(4-iodophenyl)methoxy]phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2=N/C(=C\c3cccc(OCc4ccc(I)cc4)c3)C(=O)O2)cc1
InChIInChI=1S/C25H19IN2O4/c1-16(29)27-21-11-7-19(8-12-21)24-28-23(25(30)32-24)14-18-3-2-4-22(13-18)31-15-17-5-9-20(26)10-6-17/h2-14H,15H2,1H3,(H,27,29)/b23-14-
InChIKeyATWWYFFWHJYQRN-UCQKPKSFSA-N
XLogP5.17
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.34
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 5219997
2-(4-fluorophenyl)-4-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 2875397
2-(4-iodophenyl)-4-[(3-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2875207
(4Z)-4-[[3-[(3-iodophenyl)methoxy]phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665542
(4Z)-2-(3,4-dichlorophenyl)-4-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19672696
(4Z)-2-(2-bromophenyl)-4-[[3-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19669393
N-[4-[(4Z)-4-[(3-fluorophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
CID 24508818
N-[4-[(4Z)-4-[(3-bromophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
CID 19666183
(4E)-2-(4-ethoxyphenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 126078689
(4Z)-4-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663680
(4Z)-2-(3-bromo-4-iodophenyl)-4-[[3-[(4-bromophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19671237
(4Z)-2-(3,4-dichlorophenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19672585

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4Z)-4-[[3-[(4-iodophenyl)methoxy]phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide?
The IUPAC name of N-[4-[(4Z)-4-[[3-[(4-iodophenyl)methoxy]phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide (CID 19666449) is N-[4-[(4Z)-4-[[3-[(4-iodophenyl)methoxy]phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(4Z)-4-[[3-[(4-iodophenyl)methoxy]phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[(4Z)-4-[[3-[(4-iodophenyl)methoxy]phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide is CC(=O)Nc1ccc(C2=N/C(=C\c3cccc(OCc4ccc(I)cc4)c3)C(=O)O2)cc1.
What is the InChIKey of N-[4-[(4Z)-4-[[3-[(4-iodophenyl)methoxy]phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide?
The InChIKey is ATWWYFFWHJYQRN-UCQKPKSFSA-N. The full InChI is InChI=1S/C25H19IN2O4/c1-16(29)27-21-11-7-19(8-12-21)24-28-23(25(30)32-24)14-18-3-2-4-22(13-18)31-15-17-5-9-20(26)10-6-17/h2-14H,15H2,1H3,(H,27,29)/b23-14-.
What are the key properties of N-[4-[(4Z)-4-[[3-[(4-iodophenyl)methoxy]phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide?
N-[4-[(4Z)-4-[[3-[(4-iodophenyl)methoxy]phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide has a molecular weight of 538.34 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4Z)-4-[[3-[(4-iodophenyl)methoxy]phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide is sourced from PubChem (CID 19666449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).