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

C26H20IN3O7 — CID 19666509

IUPACN-[4-[(4Z)-4-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
SMILESCOc1cc(/C=C2\N=C(c3ccc(NC(C)=O)cc3)OC2=O)cc(I)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H20IN3O7/c1-15(31)28-19-7-5-18(6-8-19)25-29-22(26(32)37-25)12-17-11-21(27)24(23(13-17)35-2)36-14-16-3-9-20(10-4-16)30(33)34/h3-13H,14H2,1-2H3,(H,28,31)/b22-12-
InChIKeyISTUEPOORQKSGE-UUYOSTAYSA-N
MW613.36 g/mol
LogP5.09
Rot. Bonds8

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

N-[4-[(4Z)-4-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide (PubChem CID 19666509) has the molecular formula C26H20IN3O7 and a molecular weight of 613.36 g/mol. Its IUPAC name is N-[4-[(4Z)-4-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(4Z)-4-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
PubChem CID19666509
Molecular FormulaC26H20IN3O7
Molecular Weight613.36 g/mol
Exact Mass613.03
IUPAC NameN-[4-[(4Z)-4-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
SMILESCOc1cc(/C=C2\N=C(c3ccc(NC(C)=O)cc3)OC2=O)cc(I)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H20IN3O7/c1-15(31)28-19-7-5-18(6-8-19)25-29-22(26(32)37-25)12-17-11-21(27)24(23(13-17)35-2)36-14-16-3-9-20(10-4-16)30(33)34/h3-13H,14H2,1-2H3,(H,28,31)/b22-12-
InChIKeyISTUEPOORQKSGE-UUYOSTAYSA-N
XLogP5.09
TPSA129.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.36
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4Z)-2-(4-chloro-3-nitrophenyl)-4-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19662520
methyl 2-[4-[(Z)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 19666610
(4Z)-4-[[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 19664924
(4Z)-4-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 19662058
N-[4-[(4Z)-4-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
CID 19666351
(4Z)-4-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665586
(4Z)-4-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665592
(4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 6536305
N-[4-[(4Z)-4-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
CID 19666570
(4Z)-4-[(3,4-diethoxy-5-iodophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 19664807
(4Z)-2-(2-chloro-5-nitrophenyl)-4-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 19672252
(4Z)-2-(4-iodophenyl)-4-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19670780

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4Z)-4-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide?
The IUPAC name of 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) is N-[4-[(4Z)-4-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]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-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[(4Z)-4-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]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)c1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[4-[(4Z)-4-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide?
The InChIKey is ISTUEPOORQKSGE-UUYOSTAYSA-N. The full InChI is InChI=1S/C26H20IN3O7/c1-15(31)28-19-7-5-18(6-8-19)25-29-22(26(32)37-25)12-17-11-21(27)24(23(13-17)35-2)36-14-16-3-9-20(10-4-16)30(33)34/h3-13H,14H2,1-2H3,(H,28,31)/b22-12-.
What are the key properties of N-[4-[(4Z)-4-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide?
N-[4-[(4Z)-4-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide has a molecular weight of 613.36 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4Z)-4-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide is sourced from PubChem (CID 19666509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).