(4Z)-4-[(4-ethoxyphenyl)methylidene]-2-(2-methylphenyl)isoquinoline-1,3-dione

C25H21NO3 — CID 18291388

IUPAC(4Z)-4-[(4-ethoxyphenyl)methylidene]-2-(2-methylphenyl)isoquinoline-1,3-dione
SMILESCCOc1ccc(/C=C2\C(=O)N(c3ccccc3C)C(=O)c3ccccc32)cc1
InChIInChI=1S/C25H21NO3/c1-3-29-19-14-12-18(13-15-19)16-22-20-9-5-6-10-21(20)24(27)26(25(22)28)23-11-7-4-8-17(23)2/h4-16H,3H2,1-2H3/b22-16-
InChIKeyMKLVBGKHMDOZBD-JWGURIENSA-N
MW383.45 g/mol
LogP5.12
Rot. Bonds4

About (4Z)-4-[(4-ethoxyphenyl)methylidene]-2-(2-methylphenyl)isoquinoline-1,3-dione

(4Z)-4-[(4-ethoxyphenyl)methylidene]-2-(2-methylphenyl)isoquinoline-1,3-dione (PubChem CID 18291388) has the molecular formula C25H21NO3 and a molecular weight of 383.45 g/mol. Its IUPAC name is (4Z)-4-[(4-ethoxyphenyl)methylidene]-2-(2-methylphenyl)isoquinoline-1,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-ethoxyphenyl)methylidene]-2-(2-methylphenyl)isoquinoline-1,3-dione
PubChem CID18291388
Molecular FormulaC25H21NO3
Molecular Weight383.45 g/mol
Exact Mass383.15
IUPAC Name(4Z)-4-[(4-ethoxyphenyl)methylidene]-2-(2-methylphenyl)isoquinoline-1,3-dione
SMILESCCOc1ccc(/C=C2\C(=O)N(c3ccccc3C)C(=O)c3ccccc32)cc1
InChIInChI=1S/C25H21NO3/c1-3-29-19-14-12-18(13-15-19)16-22-20-9-5-6-10-21(20)24(27)26(25(22)28)23-11-7-4-8-17(23)2/h4-16H,3H2,1-2H3/b22-16-
InChIKeyMKLVBGKHMDOZBD-JWGURIENSA-N
XLogP5.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.45
LogP ≤ 55.12
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-ethylphenyl)methylidene]-2-(2-methylphenyl)isoquinoline-1,3-dione
CID 7971897
(4Z)-4-[(4-ethoxyphenyl)methylidene]-2-(3-methylphenyl)isoquinoline-1,3-dione
CID 7971937
4-[[4-(dimethylamino)phenyl]methylidene]-2-(2-methylphenyl)isoquinoline-1,3-dione
CID 30592115
(4Z)-2-(4-ethoxyphenyl)-4-(naphthalen-2-ylmethylidene)isoquinoline-1,3-dione
CID 7912485
(4Z)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(2-methylphenyl)isoquinoline-1,3-dione
CID 6212113
4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(2-methylphenyl)isoquinoline-1,3-dione
CID 4783304
2-(2-methylphenyl)-4-[(1-phenylpyrazol-4-yl)methylidene]isoquinoline-1,3-dione
CID 9334478
2-(2-methylphenyl)-4-[(5-methylthiophen-2-yl)methylidene]isoquinoline-1,3-dione
CID 4806074
(5E)-1-(2-methylphenyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 21377556
(4E)-4-[(5-bromothiophen-2-yl)methylidene]-2-(2-methylphenyl)isoquinoline-1,3-dione
CID 18208409
2-[4-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 21377552
2-[(E)-(4-ethoxyphenyl)methylideneamino]isoindole-1,3-dione
CID 5332496

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-ethoxyphenyl)methylidene]-2-(2-methylphenyl)isoquinoline-1,3-dione?
The IUPAC name of (4Z)-4-[(4-ethoxyphenyl)methylidene]-2-(2-methylphenyl)isoquinoline-1,3-dione (CID 18291388) is (4Z)-4-[(4-ethoxyphenyl)methylidene]-2-(2-methylphenyl)isoquinoline-1,3-dione.
What is the SMILES notation for (4Z)-4-[(4-ethoxyphenyl)methylidene]-2-(2-methylphenyl)isoquinoline-1,3-dione?
The canonical SMILES for (4Z)-4-[(4-ethoxyphenyl)methylidene]-2-(2-methylphenyl)isoquinoline-1,3-dione is CCOc1ccc(/C=C2\C(=O)N(c3ccccc3C)C(=O)c3ccccc32)cc1.
What is the InChIKey of (4Z)-4-[(4-ethoxyphenyl)methylidene]-2-(2-methylphenyl)isoquinoline-1,3-dione?
The InChIKey is MKLVBGKHMDOZBD-JWGURIENSA-N. The full InChI is InChI=1S/C25H21NO3/c1-3-29-19-14-12-18(13-15-19)16-22-20-9-5-6-10-21(20)24(27)26(25(22)28)23-11-7-4-8-17(23)2/h4-16H,3H2,1-2H3/b22-16-.
What are the key properties of (4Z)-4-[(4-ethoxyphenyl)methylidene]-2-(2-methylphenyl)isoquinoline-1,3-dione?
(4Z)-4-[(4-ethoxyphenyl)methylidene]-2-(2-methylphenyl)isoquinoline-1,3-dione has a molecular weight of 383.45 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-ethoxyphenyl)methylidene]-2-(2-methylphenyl)isoquinoline-1,3-dione is sourced from PubChem (CID 18291388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).