(4E)-2-benzyl-4-(ethoxymethylidene)-7-methoxyisoquinoline-1,3-dione

C20H19NO4 — CID 6086471

IUPAC(4E)-2-benzyl-4-(ethoxymethylidene)-7-methoxyisoquinoline-1,3-dione
SMILESCCO/C=C1/C(=O)N(Cc2ccccc2)C(=O)c2cc(OC)ccc21
InChIInChI=1S/C20H19NO4/c1-3-25-13-18-16-10-9-15(24-2)11-17(16)19(22)21(20(18)23)12-14-7-5-4-6-8-14/h4-11,13H,3,12H2,1-2H3/b18-13+
InChIKeyIYEMLRNMOOPABQ-QGOAFFKASA-N
MW337.38 g/mol
LogP3.26
Rot. Bonds5

About (4E)-2-benzyl-4-(ethoxymethylidene)-7-methoxyisoquinoline-1,3-dione

(4E)-2-benzyl-4-(ethoxymethylidene)-7-methoxyisoquinoline-1,3-dione (PubChem CID 6086471) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is (4E)-2-benzyl-4-(ethoxymethylidene)-7-methoxyisoquinoline-1,3-dione.

Molecular Properties

Compound Name(4E)-2-benzyl-4-(ethoxymethylidene)-7-methoxyisoquinoline-1,3-dione
PubChem CID6086471
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name(4E)-2-benzyl-4-(ethoxymethylidene)-7-methoxyisoquinoline-1,3-dione
SMILESCCO/C=C1/C(=O)N(Cc2ccccc2)C(=O)c2cc(OC)ccc21
InChIInChI=1S/C20H19NO4/c1-3-25-13-18-16-10-9-15(24-2)11-17(16)19(22)21(20(18)23)12-14-7-5-4-6-8-14/h4-11,13H,3,12H2,1-2H3/b18-13+
InChIKeyIYEMLRNMOOPABQ-QGOAFFKASA-N
XLogP3.26
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-5,6-dimethoxyisoindole-1,3-dione
CID 91665603
2-[(4-methoxyphenyl)methyl]-5-[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 23939601
(3Z)-2-[(4-methoxyphenyl)methyl]-3-(2-phenylethylidene)-6-propoxyisoindol-1-one
CID 102425786
(4Z)-4-[(1-benzylpyrazol-4-yl)methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione
CID 34427262
4-(furan-2-ylmethylidene)-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione
CID 8005958
(4E)-4-[(2,4-dipropoxyphenyl)methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione
CID 2450991
3-(5-methoxy-1,3-dioxoisoindol-2-yl)propanoic acid
CID 117031888
2-[(4-methoxyphenyl)methyl]-4-[(3-nitro-4-propan-2-ylphenyl)methylidene]isoquinoline-1,3-dione
CID 4969251
7,18-bis[(3-methoxyphenyl)methyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 20661232
(4E)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione
CID 2457319
2-[(4-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methylidene]isoquinoline-1,3-dione
CID 3916497
(2E)-2-[1-[(3-methoxyphenyl)methyl]-2-oxoindol-3-ylidene]acetic acid
CID 58101368

Frequently Asked Questions

What is the IUPAC name of (4E)-2-benzyl-4-(ethoxymethylidene)-7-methoxyisoquinoline-1,3-dione?
The IUPAC name of (4E)-2-benzyl-4-(ethoxymethylidene)-7-methoxyisoquinoline-1,3-dione (CID 6086471) is (4E)-2-benzyl-4-(ethoxymethylidene)-7-methoxyisoquinoline-1,3-dione.
What is the SMILES notation for (4E)-2-benzyl-4-(ethoxymethylidene)-7-methoxyisoquinoline-1,3-dione?
The canonical SMILES for (4E)-2-benzyl-4-(ethoxymethylidene)-7-methoxyisoquinoline-1,3-dione is CCO/C=C1/C(=O)N(Cc2ccccc2)C(=O)c2cc(OC)ccc21.
What is the InChIKey of (4E)-2-benzyl-4-(ethoxymethylidene)-7-methoxyisoquinoline-1,3-dione?
The InChIKey is IYEMLRNMOOPABQ-QGOAFFKASA-N. The full InChI is InChI=1S/C20H19NO4/c1-3-25-13-18-16-10-9-15(24-2)11-17(16)19(22)21(20(18)23)12-14-7-5-4-6-8-14/h4-11,13H,3,12H2,1-2H3/b18-13+.
What are the key properties of (4E)-2-benzyl-4-(ethoxymethylidene)-7-methoxyisoquinoline-1,3-dione?
(4E)-2-benzyl-4-(ethoxymethylidene)-7-methoxyisoquinoline-1,3-dione has a molecular weight of 337.38 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-benzyl-4-(ethoxymethylidene)-7-methoxyisoquinoline-1,3-dione is sourced from PubChem (CID 6086471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).