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

C22H21IN2O5 — CID 19666570

IUPACN-[4-[(4Z)-4-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
SMILESCOc1cc(/C=C2\N=C(c3ccc(NC(C)=O)cc3)OC2=O)cc(I)c1OC(C)C
InChIInChI=1S/C22H21IN2O5/c1-12(2)29-20-17(23)9-14(11-19(20)28-4)10-18-22(27)30-21(25-18)15-5-7-16(8-6-15)24-13(3)26/h5-12H,1-4H3,(H,24,26)/b18-10-
InChIKeyCGAVERYXMSLACX-ZDLGFXPLSA-N
MW520.32 g/mol
LogP4.39
Rot. Bonds6

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

N-[4-[(4Z)-4-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide (PubChem CID 19666570) has the molecular formula C22H21IN2O5 and a molecular weight of 520.32 g/mol. Its IUPAC name is N-[4-[(4Z)-4-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(4Z)-4-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
PubChem CID19666570
Molecular FormulaC22H21IN2O5
Molecular Weight520.32 g/mol
Exact Mass520.05
IUPAC NameN-[4-[(4Z)-4-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
SMILESCOc1cc(/C=C2\N=C(c3ccc(NC(C)=O)cc3)OC2=O)cc(I)c1OC(C)C
InChIInChI=1S/C22H21IN2O5/c1-12(2)29-20-17(23)9-14(11-19(20)28-4)10-18-22(27)30-21(25-18)15-5-7-16(8-6-15)24-13(3)26/h5-12H,1-4H3,(H,24,26)/b18-10-
InChIKeyCGAVERYXMSLACX-ZDLGFXPLSA-N
XLogP4.39
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.32
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

methyl 2-[4-[(Z)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 19666610
N-[4-[(4Z)-4-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
CID 19666509
ethyl 2-[4-[(Z)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenoxy]acetate
CID 19666593
(4Z)-2-(furan-2-yl)-4-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19663497
[4-[[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] acetate
CID 5175330
N-[4-[(Z)-[2-(3,4-dimethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl]acetamide
CID 8892406
(4Z)-4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 19662116
(4Z)-4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
CID 979107
N-[4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl]acetamide
CID 8892407
[2-iodo-4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] acetate
CID 19671667
(4Z)-4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663866
N-[4-[(4Z)-4-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
CID 19666351

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4Z)-4-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide?
The IUPAC name of N-[4-[(4Z)-4-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide (CID 19666570) is N-[4-[(4Z)-4-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(4Z)-4-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[(4Z)-4-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide is COc1cc(/C=C2\N=C(c3ccc(NC(C)=O)cc3)OC2=O)cc(I)c1OC(C)C.
What is the InChIKey of N-[4-[(4Z)-4-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide?
The InChIKey is CGAVERYXMSLACX-ZDLGFXPLSA-N. The full InChI is InChI=1S/C22H21IN2O5/c1-12(2)29-20-17(23)9-14(11-19(20)28-4)10-18-22(27)30-21(25-18)15-5-7-16(8-6-15)24-13(3)26/h5-12H,1-4H3,(H,24,26)/b18-10-.
What are the key properties of N-[4-[(4Z)-4-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide?
N-[4-[(4Z)-4-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide has a molecular weight of 520.32 g/mol, XLogP of 4.39, 6 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-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide is sourced from PubChem (CID 19666570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).