(4E)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione

C26H21F2NO5 — CID 2457319

IUPAC(4E)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione
SMILESCOc1ccc(CN2C(=O)/C(=C/c3ccc(OC(F)F)c(OC)c3)c3ccccc3C2=O)cc1
InChIInChI=1S/C26H21F2NO5/c1-32-18-10-7-16(8-11-18)15-29-24(30)20-6-4-3-5-19(20)21(25(29)31)13-17-9-12-22(34-26(27)28)23(14-17)33-2/h3-14,26H,15H2,1-2H3/b21-13+
InChIKeyYPPVKABGKGMOIM-FYJGNVAPSA-N
MW465.45 g/mol
LogP5.03
Rot. Bonds7

About (4E)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione

(4E)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione (PubChem CID 2457319) has the molecular formula C26H21F2NO5 and a molecular weight of 465.45 g/mol. Its IUPAC name is (4E)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione.

Molecular Properties

Compound Name(4E)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione
PubChem CID2457319
Molecular FormulaC26H21F2NO5
Molecular Weight465.45 g/mol
Exact Mass465.14
IUPAC Name(4E)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione
SMILESCOc1ccc(CN2C(=O)/C(=C/c3ccc(OC(F)F)c(OC)c3)c3ccccc3C2=O)cc1
InChIInChI=1S/C26H21F2NO5/c1-32-18-10-7-16(8-11-18)15-29-24(30)20-6-4-3-5-19(20)21(25(29)31)13-17-9-12-22(34-26(27)28)23(14-17)33-2/h3-14,26H,15H2,1-2H3/b21-13+
InChIKeyYPPVKABGKGMOIM-FYJGNVAPSA-N
XLogP5.03
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.45
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
2-[(4-methoxyphenyl)methyl]-4-[(3-nitro-4-propan-2-ylphenyl)methylidene]isoquinoline-1,3-dione
CID 4969251
N-[4-[(Z)-[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoquinolin-4-ylidene]methyl]phenyl]acetamide
CID 2096308
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 5291604
4-(furan-2-ylmethylidene)-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione
CID 8005958
(4E)-4-[[1-(2-chloroethyl)pyrazol-4-yl]methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione
CID 52880111
(4Z)-4-[(1-benzylpyrazol-4-yl)methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione
CID 34427262
(1,3-dioxoisoindol-2-yl)methyl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 6250481
(3E)-3-[(4-chlorophenyl)methylidene]-2-[(4-methoxyphenyl)methyl]isoindol-1-one
CID 71479587
(4E)-4-[(2,4-dipropoxyphenyl)methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione
CID 2450991
2-[(4Z)-4-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
CID 9367900
3-[(4Z)-4-[[4-(difluoromethoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid
CID 7503864

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione?
The IUPAC name of (4E)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione (CID 2457319) is (4E)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione.
What is the SMILES notation for (4E)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione?
The canonical SMILES for (4E)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione is COc1ccc(CN2C(=O)/C(=C/c3ccc(OC(F)F)c(OC)c3)c3ccccc3C2=O)cc1.
What is the InChIKey of (4E)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione?
The InChIKey is YPPVKABGKGMOIM-FYJGNVAPSA-N. The full InChI is InChI=1S/C26H21F2NO5/c1-32-18-10-7-16(8-11-18)15-29-24(30)20-6-4-3-5-19(20)21(25(29)31)13-17-9-12-22(34-26(27)28)23(14-17)33-2/h3-14,26H,15H2,1-2H3/b21-13+.
What are the key properties of (4E)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione?
(4E)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione has a molecular weight of 465.45 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione is sourced from PubChem (CID 2457319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).