(4Z)-2-(4-ethoxyphenyl)-4-(naphthalen-2-ylmethylidene)isoquinoline-1,3-dione

C28H21NO3 — CID 7912485

IUPAC(4Z)-2-(4-ethoxyphenyl)-4-(naphthalen-2-ylmethylidene)isoquinoline-1,3-dione
SMILESCCOc1ccc(N2C(=O)/C(=C\c3ccc4ccccc4c3)c3ccccc3C2=O)cc1
InChIInChI=1S/C28H21NO3/c1-2-32-23-15-13-22(14-16-23)29-27(30)25-10-6-5-9-24(25)26(28(29)31)18-19-11-12-20-7-3-4-8-21(20)17-19/h3-18H,2H2,1H3/b26-18-
InChIKeyBIPLNVLPACZFRL-ITYLOYPMSA-N
MW419.48 g/mol
LogP5.97
Rot. Bonds4

About (4Z)-2-(4-ethoxyphenyl)-4-(naphthalen-2-ylmethylidene)isoquinoline-1,3-dione

(4Z)-2-(4-ethoxyphenyl)-4-(naphthalen-2-ylmethylidene)isoquinoline-1,3-dione (PubChem CID 7912485) has the molecular formula C28H21NO3 and a molecular weight of 419.48 g/mol. Its IUPAC name is (4Z)-2-(4-ethoxyphenyl)-4-(naphthalen-2-ylmethylidene)isoquinoline-1,3-dione.

Molecular Properties

Compound Name(4Z)-2-(4-ethoxyphenyl)-4-(naphthalen-2-ylmethylidene)isoquinoline-1,3-dione
PubChem CID7912485
Molecular FormulaC28H21NO3
Molecular Weight419.48 g/mol
Exact Mass419.15
IUPAC Name(4Z)-2-(4-ethoxyphenyl)-4-(naphthalen-2-ylmethylidene)isoquinoline-1,3-dione
SMILESCCOc1ccc(N2C(=O)/C(=C\c3ccc4ccccc4c3)c3ccccc3C2=O)cc1
InChIInChI=1S/C28H21NO3/c1-2-32-23-15-13-22(14-16-23)29-27(30)25-10-6-5-9-24(25)26(28(29)31)18-19-11-12-20-7-3-4-8-21(20)17-19/h3-18H,2H2,1H3/b26-18-
InChIKeyBIPLNVLPACZFRL-ITYLOYPMSA-N
XLogP5.97
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.48
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(4Z)-4-[(4-ethoxyphenyl)methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione
CID 7971937
(4Z)-4-[(4-ethoxyphenyl)methylidene]-2-(2-methylphenyl)isoquinoline-1,3-dione
CID 18291388
1,3-bis(4-chlorophenyl)-5-[(4-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3563074
(4Z)-4-[(3-methoxyphenyl)methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione
CID 9446982
5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3658831
(4Z)-2-(4-methylphenyl)-4-[[4-(1,3-thiazol-4-ylmethoxy)phenyl]methylidene]isoquinoline-1,3-dione
CID 46534757
3-[3-[[2-(4-ethoxyphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]indol-1-yl]propanenitrile
CID 4846608
ethyl 4-[(4Z)-4-[(3-fluorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]benzoate
CID 7972427
(3E)-3-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylindol-2-one
CID 126204496
(5E)-1-(4-chlorophenyl)-5-[(4-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1363676
2-[2-ethoxy-4-[(Z)-[2-(3-methylphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]phenoxy]-N,N-dimethylacetamide
CID 2688947
5,6-dichloro-2-[[7-(4-ethoxyphenyl)-12,12-dimethylbenzo[a]acridin-3-yl]methylidene]indene-1,3-dione
CID 121355533

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(4-ethoxyphenyl)-4-(naphthalen-2-ylmethylidene)isoquinoline-1,3-dione?
The IUPAC name of (4Z)-2-(4-ethoxyphenyl)-4-(naphthalen-2-ylmethylidene)isoquinoline-1,3-dione (CID 7912485) is (4Z)-2-(4-ethoxyphenyl)-4-(naphthalen-2-ylmethylidene)isoquinoline-1,3-dione.
What is the SMILES notation for (4Z)-2-(4-ethoxyphenyl)-4-(naphthalen-2-ylmethylidene)isoquinoline-1,3-dione?
The canonical SMILES for (4Z)-2-(4-ethoxyphenyl)-4-(naphthalen-2-ylmethylidene)isoquinoline-1,3-dione is CCOc1ccc(N2C(=O)/C(=C\c3ccc4ccccc4c3)c3ccccc3C2=O)cc1.
What is the InChIKey of (4Z)-2-(4-ethoxyphenyl)-4-(naphthalen-2-ylmethylidene)isoquinoline-1,3-dione?
The InChIKey is BIPLNVLPACZFRL-ITYLOYPMSA-N. The full InChI is InChI=1S/C28H21NO3/c1-2-32-23-15-13-22(14-16-23)29-27(30)25-10-6-5-9-24(25)26(28(29)31)18-19-11-12-20-7-3-4-8-21(20)17-19/h3-18H,2H2,1H3/b26-18-.
What are the key properties of (4Z)-2-(4-ethoxyphenyl)-4-(naphthalen-2-ylmethylidene)isoquinoline-1,3-dione?
(4Z)-2-(4-ethoxyphenyl)-4-(naphthalen-2-ylmethylidene)isoquinoline-1,3-dione has a molecular weight of 419.48 g/mol, XLogP of 5.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(4-ethoxyphenyl)-4-(naphthalen-2-ylmethylidene)isoquinoline-1,3-dione is sourced from PubChem (CID 7912485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).