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

C21H27NO3 — CID 19769784

IUPAC(2Z)-4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(2,6-dimethylphenyl)methylidene]-4-oxobutanoic acid
SMILESCc1cccc(C)c1/C=C(/CC(=O)N1CC2CCCCC2C1)C(=O)O
InChIInChI=1S/C21H27NO3/c1-14-6-5-7-15(2)19(14)10-18(21(24)25)11-20(23)22-12-16-8-3-4-9-17(16)13-22/h5-7,10,16-17H,3-4,8-9,11-13H2,1-2H3,(H,24,25)/b18-10-
InChIKeyFBBNQHZESGYOTC-ZDLGFXPLSA-N
MW341.45 g/mol
LogP3.81
Rot. Bonds4

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

(2Z)-4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(2,6-dimethylphenyl)methylidene]-4-oxobutanoic acid (PubChem CID 19769784) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is (2Z)-4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(2,6-dimethylphenyl)methylidene]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2Z)-4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(2,6-dimethylphenyl)methylidene]-4-oxobutanoic acid
PubChem CID19769784
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name(2Z)-4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(2,6-dimethylphenyl)methylidene]-4-oxobutanoic acid
SMILESCc1cccc(C)c1/C=C(/CC(=O)N1CC2CCCCC2C1)C(=O)O
InChIInChI=1S/C21H27NO3/c1-14-6-5-7-15(2)19(14)10-18(21(24)25)11-20(23)22-12-16-8-3-4-9-17(16)13-22/h5-7,10,16-17H,3-4,8-9,11-13H2,1-2H3,(H,24,25)/b18-10-
InChIKeyFBBNQHZESGYOTC-ZDLGFXPLSA-N
XLogP3.81
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(4-methoxyphenyl)methylidene]-4-oxobutanoic acid
CID 67759515
(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
(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]-2-[[4-[2-[benzoyl(methyl)amino]ethoxy]phenyl]methylidene]-4-oxobutanoic acid
CID 139845651
3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-methylphenyl)-3-oxopropanamide
CID 50970257
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
(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-(3-azaspiro[5.5]undecan-3-yl)-2-[(2-methylphenyl)methylidene]-4-oxobutanoic acid
CID 139636802
(2E)-4-(azepan-1-yl)-2-benzylidene-4-oxobutanoic acid
CID 139610719
(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

Frequently Asked Questions

What is the IUPAC name of (2Z)-4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(2,6-dimethylphenyl)methylidene]-4-oxobutanoic acid?
The IUPAC name of (2Z)-4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(2,6-dimethylphenyl)methylidene]-4-oxobutanoic acid (CID 19769784) is (2Z)-4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(2,6-dimethylphenyl)methylidene]-4-oxobutanoic acid.
What is the SMILES notation for (2Z)-4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(2,6-dimethylphenyl)methylidene]-4-oxobutanoic acid?
The canonical SMILES for (2Z)-4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(2,6-dimethylphenyl)methylidene]-4-oxobutanoic acid is Cc1cccc(C)c1/C=C(/CC(=O)N1CC2CCCCC2C1)C(=O)O.
What is the InChIKey of (2Z)-4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(2,6-dimethylphenyl)methylidene]-4-oxobutanoic acid?
The InChIKey is FBBNQHZESGYOTC-ZDLGFXPLSA-N. The full InChI is InChI=1S/C21H27NO3/c1-14-6-5-7-15(2)19(14)10-18(21(24)25)11-20(23)22-12-16-8-3-4-9-17(16)13-22/h5-7,10,16-17H,3-4,8-9,11-13H2,1-2H3,(H,24,25)/b18-10-.
What are the key properties of (2Z)-4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(2,6-dimethylphenyl)methylidene]-4-oxobutanoic acid?
(2Z)-4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(2,6-dimethylphenyl)methylidene]-4-oxobutanoic acid has a molecular weight of 341.45 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(2,6-dimethylphenyl)methylidene]-4-oxobutanoic acid is sourced from PubChem (CID 19769784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).