N-(3,4-dimethylphenyl)-2-[2-methoxy-4-[(E)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetamide

C27H24N2O5 — CID 1109259

IUPACN-(3,4-dimethylphenyl)-2-[2-methoxy-4-[(E)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetamide
SMILESCOc1cc(/C=C2/N=C(c3ccccc3)OC2=O)ccc1OCC(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C27H24N2O5/c1-17-9-11-21(13-18(17)2)28-25(30)16-33-23-12-10-19(15-24(23)32-3)14-22-27(31)34-26(29-22)20-7-5-4-6-8-20/h4-15H,16H2,1-3H3,(H,28,30)/b22-14+
InChIKeyNTMHOTRTOWYDBB-HYARGMPZSA-N
MW456.50 g/mol
LogP4.67
Rot. Bonds7

About N-(3,4-dimethylphenyl)-2-[2-methoxy-4-[(E)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetamide

N-(3,4-dimethylphenyl)-2-[2-methoxy-4-[(E)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetamide (PubChem CID 1109259) has the molecular formula C27H24N2O5 and a molecular weight of 456.50 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[2-methoxy-4-[(E)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-[2-methoxy-4-[(E)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetamide
PubChem CID1109259
Molecular FormulaC27H24N2O5
Molecular Weight456.50 g/mol
Exact Mass456.17
IUPAC NameN-(3,4-dimethylphenyl)-2-[2-methoxy-4-[(E)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetamide
SMILESCOc1cc(/C=C2/N=C(c3ccccc3)OC2=O)ccc1OCC(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C27H24N2O5/c1-17-9-11-21(13-18(17)2)28-25(30)16-33-23-12-10-19(15-24(23)32-3)14-22-27(31)34-26(29-22)20-7-5-4-6-8-20/h4-15H,16H2,1-3H3,(H,28,30)/b22-14+
InChIKeyNTMHOTRTOWYDBB-HYARGMPZSA-N
XLogP4.67
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.67
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

4-[[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 2899712
methyl 2-[4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 19669906
2-[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 9052018
2-[2-methoxy-4-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetamide
CID 9312894
ethyl 2-[2-methoxy-4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 19668128
N-ethyl-2-[2-methoxy-4-[(Z)-[5-oxo-2-(4-propan-2-yloxyphenyl)-1,3-oxazol-4-ylidene]methyl]phenoxy]acetamide
CID 17480787
ethyl 2-[4-[[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 78414630
2-[2-methoxy-4-[(Z)-[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetamide
CID 9313304
(4E)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 6199787
(4Z)-4-[(3-methoxy-4-phenacyloxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 19674899
4-[[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 3518799
(4Z)-2-(3,4-dichlorophenyl)-4-[(3-methoxy-4-phenacyloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19672980

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-[2-methoxy-4-[(E)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-[2-methoxy-4-[(E)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetamide (CID 1109259) is N-(3,4-dimethylphenyl)-2-[2-methoxy-4-[(E)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-[2-methoxy-4-[(E)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-[2-methoxy-4-[(E)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetamide is COc1cc(/C=C2/N=C(c3ccccc3)OC2=O)ccc1OCC(=O)Nc1ccc(C)c(C)c1.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-[2-methoxy-4-[(E)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetamide?
The InChIKey is NTMHOTRTOWYDBB-HYARGMPZSA-N. The full InChI is InChI=1S/C27H24N2O5/c1-17-9-11-21(13-18(17)2)28-25(30)16-33-23-12-10-19(15-24(23)32-3)14-22-27(31)34-26(29-22)20-7-5-4-6-8-20/h4-15H,16H2,1-3H3,(H,28,30)/b22-14+.
What are the key properties of N-(3,4-dimethylphenyl)-2-[2-methoxy-4-[(E)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetamide?
N-(3,4-dimethylphenyl)-2-[2-methoxy-4-[(E)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetamide has a molecular weight of 456.50 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-[2-methoxy-4-[(E)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetamide is sourced from PubChem (CID 1109259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).