(2E)-4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(4-methoxyphenyl)methylidene]-4-oxobutanoic acid

C20H25NO4 — CID 67759515

IUPAC(2E)-4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(4-methoxyphenyl)methylidene]-4-oxobutanoic acid
SMILESCOc1ccc(/C=C(\CC(=O)N2CC3CCCCC3C2)C(=O)O)cc1
InChIInChI=1S/C20H25NO4/c1-25-18-8-6-14(7-9-18)10-17(20(23)24)11-19(22)21-12-15-4-2-3-5-16(15)13-21/h6-10,15-16H,2-5,11-13H2,1H3,(H,23,24)/b17-10+
InChIKeyNKIXDFXZQCKIRK-LICLKQGHSA-N
MW343.42 g/mol
LogP3.20
Rot. Bonds5

About (2E)-4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(4-methoxyphenyl)methylidene]-4-oxobutanoic acid

(2E)-4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(4-methoxyphenyl)methylidene]-4-oxobutanoic acid (PubChem CID 67759515) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is (2E)-4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(4-methoxyphenyl)methylidene]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2E)-4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(4-methoxyphenyl)methylidene]-4-oxobutanoic acid
PubChem CID67759515
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name(2E)-4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(4-methoxyphenyl)methylidene]-4-oxobutanoic acid
SMILESCOc1ccc(/C=C(\CC(=O)N2CC3CCCCC3C2)C(=O)O)cc1
InChIInChI=1S/C20H25NO4/c1-25-18-8-6-14(7-9-18)10-17(20(23)24)11-19(22)21-12-15-4-2-3-5-16(15)13-21/h6-10,15-16H,2-5,11-13H2,1H3,(H,23,24)/b17-10+
InChIKeyNKIXDFXZQCKIRK-LICLKQGHSA-N
XLogP3.20
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(4-methoxyphenyl)methylidene]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[4-[2-(4-methoxyphenyl)ethoxy]phenyl]methylidene]-4-oxobutanoic acid
CID 139845589
(2E)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[(4-propoxyphenyl)methylidene]butanoic acid
CID 69029327
4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(4-chlorophenyl)methylidene]-4-oxobutanoic acid
CID 69054034
4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[(4-propan-2-ylphenyl)methylidene]butanoic acid
CID 54232434
(2E)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[4-[2-[benzoyl(methyl)amino]ethoxy]phenyl]methylidene]-4-oxobutanoic acid
CID 139845651
(2Z)-4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(2,6-dimethylphenyl)methylidene]-4-oxobutanoic acid
CID 19769784
(2Z)-4-(cyclohexylamino)-2-[(4-methoxyphenyl)methylidene]-4-oxobutanoic acid
CID 6522836
(2E)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[4-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]phenyl]methylidene]-4-oxobutanoic acid
CID 139845565
(2E)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]methylidene]-4-oxobutanoic acid
CID 139845695
(Z)-2-(1,3,3a,4,7,7a-hexahydroisoindol-2-ylmethyl)-3-(4-methoxyphenyl)prop-2-enoic acid
CID 23184440
ethyl (2E)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[[4-[2-oxo-2-(3-phenylpropylamino)ethoxy]phenyl]methylidene]butanoate
CID 139845709
ethyl (2E)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methylidene]-4-oxobutanoate
CID 139845756

Frequently Asked Questions

What is the IUPAC name of (2E)-4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(4-methoxyphenyl)methylidene]-4-oxobutanoic acid?
The IUPAC name of (2E)-4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(4-methoxyphenyl)methylidene]-4-oxobutanoic acid (CID 67759515) is (2E)-4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(4-methoxyphenyl)methylidene]-4-oxobutanoic acid.
What is the SMILES notation for (2E)-4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(4-methoxyphenyl)methylidene]-4-oxobutanoic acid?
The canonical SMILES for (2E)-4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(4-methoxyphenyl)methylidene]-4-oxobutanoic acid is COc1ccc(/C=C(\CC(=O)N2CC3CCCCC3C2)C(=O)O)cc1.
What is the InChIKey of (2E)-4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(4-methoxyphenyl)methylidene]-4-oxobutanoic acid?
The InChIKey is NKIXDFXZQCKIRK-LICLKQGHSA-N. The full InChI is InChI=1S/C20H25NO4/c1-25-18-8-6-14(7-9-18)10-17(20(23)24)11-19(22)21-12-15-4-2-3-5-16(15)13-21/h6-10,15-16H,2-5,11-13H2,1H3,(H,23,24)/b17-10+.
What are the key properties of (2E)-4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(4-methoxyphenyl)methylidene]-4-oxobutanoic acid?
(2E)-4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(4-methoxyphenyl)methylidene]-4-oxobutanoic acid has a molecular weight of 343.42 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(4-methoxyphenyl)methylidene]-4-oxobutanoic acid is sourced from PubChem (CID 67759515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).