2-[2-ethoxy-4-[(Z)-[2-(3-methylphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]phenoxy]-N,N-dimethylacetamide

C29H28N2O5 — CID 2688947

IUPAC2-[2-ethoxy-4-[(Z)-[2-(3-methylphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]phenoxy]-N,N-dimethylacetamide
SMILESCCOc1cc(/C=C2\C(=O)N(c3cccc(C)c3)C(=O)c3ccccc32)ccc1OCC(=O)N(C)C
InChIInChI=1S/C29H28N2O5/c1-5-35-26-17-20(13-14-25(26)36-18-27(32)30(3)4)16-24-22-11-6-7-12-23(22)28(33)31(29(24)34)21-10-8-9-19(2)15-21/h6-17H,5,18H2,1-4H3/b24-16-
InChIKeyNINHCRCULSQKAZ-JLPGSUDCSA-N
MW484.55 g/mol
LogP4.59
Rot. Bonds7

About 2-[2-ethoxy-4-[(Z)-[2-(3-methylphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]phenoxy]-N,N-dimethylacetamide

2-[2-ethoxy-4-[(Z)-[2-(3-methylphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]phenoxy]-N,N-dimethylacetamide (PubChem CID 2688947) has the molecular formula C29H28N2O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(Z)-[2-(3-methylphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]phenoxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[2-ethoxy-4-[(Z)-[2-(3-methylphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]phenoxy]-N,N-dimethylacetamide
PubChem CID2688947
Molecular FormulaC29H28N2O5
Molecular Weight484.55 g/mol
Exact Mass484.20
IUPAC Name2-[2-ethoxy-4-[(Z)-[2-(3-methylphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]phenoxy]-N,N-dimethylacetamide
SMILESCCOc1cc(/C=C2\C(=O)N(c3cccc(C)c3)C(=O)c3ccccc32)ccc1OCC(=O)N(C)C
InChIInChI=1S/C29H28N2O5/c1-5-35-26-17-20(13-14-25(26)36-18-27(32)30(3)4)16-24-22-11-6-7-12-23(22)28(33)31(29(24)34)21-10-8-9-19(2)15-21/h6-17H,5,18H2,1-4H3/b24-16-
InChIKeyNINHCRCULSQKAZ-JLPGSUDCSA-N
XLogP4.59
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 54.59
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

(4Z)-4-[(4-ethoxyphenyl)methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione
CID 7971937
2-[2-ethoxy-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
CID 126050475
ethyl 2-[2-ethoxy-4-[(Z)-[3-methyl-1-(3-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]phenoxy]acetate
CID 1221096
ethyl 2-[4-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]acetate
CID 50873524
4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione
CID 3364104
2-[4-[(Z)-[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid
CID 1369042
2-[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-ethoxyphenoxy]-N-(3-methylphenyl)acetamide
CID 12005234
(5E)-5-[[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 6082309
5-[[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 4993225
2-[2-ethoxy-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126011203
(5E)-5-[[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 6243153
2-[2-ethoxy-4-[(E)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenoxy]-N,N-dimethylacetamide
CID 2697143

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[(Z)-[2-(3-methylphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]phenoxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[2-ethoxy-4-[(Z)-[2-(3-methylphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]phenoxy]-N,N-dimethylacetamide (CID 2688947) is 2-[2-ethoxy-4-[(Z)-[2-(3-methylphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]phenoxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[2-ethoxy-4-[(Z)-[2-(3-methylphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]phenoxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[2-ethoxy-4-[(Z)-[2-(3-methylphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]phenoxy]-N,N-dimethylacetamide is CCOc1cc(/C=C2\C(=O)N(c3cccc(C)c3)C(=O)c3ccccc32)ccc1OCC(=O)N(C)C.
What is the InChIKey of 2-[2-ethoxy-4-[(Z)-[2-(3-methylphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]phenoxy]-N,N-dimethylacetamide?
The InChIKey is NINHCRCULSQKAZ-JLPGSUDCSA-N. The full InChI is InChI=1S/C29H28N2O5/c1-5-35-26-17-20(13-14-25(26)36-18-27(32)30(3)4)16-24-22-11-6-7-12-23(22)28(33)31(29(24)34)21-10-8-9-19(2)15-21/h6-17H,5,18H2,1-4H3/b24-16-.
What are the key properties of 2-[2-ethoxy-4-[(Z)-[2-(3-methylphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]phenoxy]-N,N-dimethylacetamide?
2-[2-ethoxy-4-[(Z)-[2-(3-methylphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]phenoxy]-N,N-dimethylacetamide has a molecular weight of 484.55 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-4-[(Z)-[2-(3-methylphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]phenoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 2688947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).