N-[4-[(Z)-[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoquinolin-4-ylidene]methyl]phenyl]acetamide

C26H22N2O4 — CID 2096308

IUPACN-[4-[(Z)-[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoquinolin-4-ylidene]methyl]phenyl]acetamide
SMILESCOc1ccc(CN2C(=O)/C(=C\c3ccc(NC(C)=O)cc3)c3ccccc3C2=O)cc1
InChIInChI=1S/C26H22N2O4/c1-17(29)27-20-11-7-18(8-12-20)15-24-22-5-3-4-6-23(22)25(30)28(26(24)31)16-19-9-13-21(32-2)14-10-19/h3-15H,16H2,1-2H3,(H,27,29)/b24-15-
InChIKeyAEXZGPMLAWUTRQ-IWIPYMOSSA-N
MW426.47 g/mol
LogP4.38
Rot. Bonds5

About N-[4-[(Z)-[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoquinolin-4-ylidene]methyl]phenyl]acetamide

N-[4-[(Z)-[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoquinolin-4-ylidene]methyl]phenyl]acetamide (PubChem CID 2096308) has the molecular formula C26H22N2O4 and a molecular weight of 426.47 g/mol. Its IUPAC name is N-[4-[(Z)-[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoquinolin-4-ylidene]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(Z)-[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoquinolin-4-ylidene]methyl]phenyl]acetamide
PubChem CID2096308
Molecular FormulaC26H22N2O4
Molecular Weight426.47 g/mol
Exact Mass426.16
IUPAC NameN-[4-[(Z)-[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoquinolin-4-ylidene]methyl]phenyl]acetamide
SMILESCOc1ccc(CN2C(=O)/C(=C\c3ccc(NC(C)=O)cc3)c3ccccc3C2=O)cc1
InChIInChI=1S/C26H22N2O4/c1-17(29)27-20-11-7-18(8-12-20)15-24-22-5-3-4-6-23(22)25(30)28(26(24)31)16-19-9-13-21(32-2)14-10-19/h3-15H,16H2,1-2H3,(H,27,29)/b24-15-
InChIKeyAEXZGPMLAWUTRQ-IWIPYMOSSA-N
XLogP4.38
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methylidene]isoquinoline-1,3-dione
CID 3916497
3-[(4Z)-4-[(4-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid
CID 7504667
(3E)-3-[(4-chlorophenyl)methylidene]-2-[(4-methoxyphenyl)methyl]isoindol-1-one
CID 71479587
(4Z)-4-[(1-benzylpyrazol-4-yl)methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione
CID 34427262
(4E)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione
CID 2457319
4-(furan-2-ylmethylidene)-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione
CID 8005958
2-[(4-methoxyphenyl)methyl]-4-[(3-nitro-4-propan-2-ylphenyl)methylidene]isoquinoline-1,3-dione
CID 4969251
(4E)-4-[[1-(2-chloroethyl)pyrazol-4-yl]methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione
CID 52880111
methyl (4Z)-4-[(4-chlorophenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate
CID 94847053
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(4-methoxyphenyl)urea
CID 19259064
(3Z)-1-ethyl-3-[(4-methoxyphenyl)methylidene]indol-2-one
CID 58795351
methyl (4E)-4-[(4-ethylphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate
CID 2176737

Frequently Asked Questions

What is the IUPAC name of N-[4-[(Z)-[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoquinolin-4-ylidene]methyl]phenyl]acetamide?
The IUPAC name of N-[4-[(Z)-[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoquinolin-4-ylidene]methyl]phenyl]acetamide (CID 2096308) is N-[4-[(Z)-[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoquinolin-4-ylidene]methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(Z)-[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoquinolin-4-ylidene]methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(Z)-[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoquinolin-4-ylidene]methyl]phenyl]acetamide is COc1ccc(CN2C(=O)/C(=C\c3ccc(NC(C)=O)cc3)c3ccccc3C2=O)cc1.
What is the InChIKey of N-[4-[(Z)-[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoquinolin-4-ylidene]methyl]phenyl]acetamide?
The InChIKey is AEXZGPMLAWUTRQ-IWIPYMOSSA-N. The full InChI is InChI=1S/C26H22N2O4/c1-17(29)27-20-11-7-18(8-12-20)15-24-22-5-3-4-6-23(22)25(30)28(26(24)31)16-19-9-13-21(32-2)14-10-19/h3-15H,16H2,1-2H3,(H,27,29)/b24-15-.
What are the key properties of N-[4-[(Z)-[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoquinolin-4-ylidene]methyl]phenyl]acetamide?
N-[4-[(Z)-[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoquinolin-4-ylidene]methyl]phenyl]acetamide has a molecular weight of 426.47 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(Z)-[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoquinolin-4-ylidene]methyl]phenyl]acetamide is sourced from PubChem (CID 2096308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).