(4E)-4-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]isoquinoline-1,3-dione

C19H16BrNO4 — CID 46636220

IUPAC(4E)-4-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]isoquinoline-1,3-dione
SMILESCCOc1cc(/C=C2/C(=O)NC(=O)c3ccccc32)cc(Br)c1OC
InChIInChI=1S/C19H16BrNO4/c1-3-25-16-10-11(9-15(20)17(16)24-2)8-14-12-6-4-5-7-13(12)18(22)21-19(14)23/h4-10H,3H2,1-2H3,(H,21,22,23)/b14-8+
InChIKeyPCBMZEXBKNOVSO-RIYZIHGNSA-N
MW402.24 g/mol
LogP3.67
Rot. Bonds4

About (4E)-4-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]isoquinoline-1,3-dione

(4E)-4-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]isoquinoline-1,3-dione (PubChem CID 46636220) has the molecular formula C19H16BrNO4 and a molecular weight of 402.24 g/mol. Its IUPAC name is (4E)-4-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]isoquinoline-1,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]isoquinoline-1,3-dione
PubChem CID46636220
Molecular FormulaC19H16BrNO4
Molecular Weight402.24 g/mol
Exact Mass401.03
IUPAC Name(4E)-4-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]isoquinoline-1,3-dione
SMILESCCOc1cc(/C=C2/C(=O)NC(=O)c3ccccc32)cc(Br)c1OC
InChIInChI=1S/C19H16BrNO4/c1-3-25-16-10-11(9-15(20)17(16)24-2)8-14-12-6-4-5-7-13(12)18(22)21-19(14)23/h4-10H,3H2,1-2H3,(H,21,22,23)/b14-8+
InChIKeyPCBMZEXBKNOVSO-RIYZIHGNSA-N
XLogP3.67
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.24
LogP ≤ 53.67
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

(4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]isoquinoline-1,3-dione
CID 37346306
(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377821
5-[[3-bromo-5-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3875794
(3Z)-3-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylidene]-1H-indol-2-one
CID 126118994
(4E)-4-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]isoquinoline-1,3-dione
CID 52526712
(5Z)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2258028
4-[(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 126197139
[2-bromo-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 4-methoxybenzoate
CID 1356983
(5Z)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 137073735
2-[2-bromo-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide
CID 1290359
3-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1H-indol-2-one
CID 4569267
5-[[3-bromo-5-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3641297

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]isoquinoline-1,3-dione?
The IUPAC name of (4E)-4-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]isoquinoline-1,3-dione (CID 46636220) is (4E)-4-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]isoquinoline-1,3-dione.
What is the SMILES notation for (4E)-4-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]isoquinoline-1,3-dione?
The canonical SMILES for (4E)-4-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]isoquinoline-1,3-dione is CCOc1cc(/C=C2/C(=O)NC(=O)c3ccccc32)cc(Br)c1OC.
What is the InChIKey of (4E)-4-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]isoquinoline-1,3-dione?
The InChIKey is PCBMZEXBKNOVSO-RIYZIHGNSA-N. The full InChI is InChI=1S/C19H16BrNO4/c1-3-25-16-10-11(9-15(20)17(16)24-2)8-14-12-6-4-5-7-13(12)18(22)21-19(14)23/h4-10H,3H2,1-2H3,(H,21,22,23)/b14-8+.
What are the key properties of (4E)-4-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]isoquinoline-1,3-dione?
(4E)-4-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]isoquinoline-1,3-dione has a molecular weight of 402.24 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]isoquinoline-1,3-dione is sourced from PubChem (CID 46636220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).