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

C24H18N2O5 — CID 3916497

IUPAC2-[(4-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methylidene]isoquinoline-1,3-dione
SMILESCOc1ccc(CN2C(=O)C(=Cc3ccc([N+](=O)[O-])cc3)c3ccccc3C2=O)cc1
InChIInChI=1S/C24H18N2O5/c1-31-19-12-8-17(9-13-19)15-25-23(27)21-5-3-2-4-20(21)22(24(25)28)14-16-6-10-18(11-7-16)26(29)30/h2-14H,15H2,1H3
InChIKeyDEIWPEIRJLYJJR-UHFFFAOYSA-N
MW414.42 g/mol
LogP4.33
Rot. Bonds5

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

2-[(4-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methylidene]isoquinoline-1,3-dione (PubChem CID 3916497) has the molecular formula C24H18N2O5 and a molecular weight of 414.42 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methylidene]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methylidene]isoquinoline-1,3-dione
PubChem CID3916497
Molecular FormulaC24H18N2O5
Molecular Weight414.42 g/mol
Exact Mass414.12
IUPAC Name2-[(4-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methylidene]isoquinoline-1,3-dione
SMILESCOc1ccc(CN2C(=O)C(=Cc3ccc([N+](=O)[O-])cc3)c3ccccc3C2=O)cc1
InChIInChI=1S/C24H18N2O5/c1-31-19-12-8-17(9-13-19)15-25-23(27)21-5-3-2-4-20(21)22(24(25)28)14-16-6-10-18(11-7-16)26(29)30/h2-14H,15H2,1H3
InChIKeyDEIWPEIRJLYJJR-UHFFFAOYSA-N
XLogP4.33
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[(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
(3Z)-1-benzyl-3-[(4-nitrophenyl)methylidene]indol-2-one
CID 122182267
(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
(4E)-4-[[1-(2-chloroethyl)pyrazol-4-yl]methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione
CID 52880111
3-[(4Z)-4-[(4-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid
CID 7504667
1-[(4-methoxyphenyl)methyl]-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110540970
(4Z)-5-(4-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]-2-phenylpyrazol-3-one
CID 21233869
(3Z)-1-ethyl-3-[(4-methoxyphenyl)methylidene]indol-2-one
CID 58795351

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methylidene]isoquinoline-1,3-dione?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methylidene]isoquinoline-1,3-dione (CID 3916497) is 2-[(4-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methylidene]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methylidene]isoquinoline-1,3-dione?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methylidene]isoquinoline-1,3-dione is COc1ccc(CN2C(=O)C(=Cc3ccc([N+](=O)[O-])cc3)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methylidene]isoquinoline-1,3-dione?
The InChIKey is DEIWPEIRJLYJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O5/c1-31-19-12-8-17(9-13-19)15-25-23(27)21-5-3-2-4-20(21)22(24(25)28)14-16-6-10-18(11-7-16)26(29)30/h2-14H,15H2,1H3.
What are the key properties of 2-[(4-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methylidene]isoquinoline-1,3-dione?
2-[(4-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methylidene]isoquinoline-1,3-dione has a molecular weight of 414.42 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methylidene]isoquinoline-1,3-dione is sourced from PubChem (CID 3916497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).