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

C19H22ClNO3 — CID 69054034

IUPAC4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(4-chlorophenyl)methylidene]-4-oxobutanoic acid
SMILESO=C(O)C(=Cc1ccc(Cl)cc1)CC(=O)N1CC2CCCCC2C1
InChIInChI=1S/C19H22ClNO3/c20-17-7-5-13(6-8-17)9-16(19(23)24)10-18(22)21-11-14-3-1-2-4-15(14)12-21/h5-9,14-15H,1-4,10-12H2,(H,23,24)
InChIKeyXZLHTQCALCCRAW-UHFFFAOYSA-N
MW347.84 g/mol
LogP3.85
Rot. Bonds4

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

4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(4-chlorophenyl)methylidene]-4-oxobutanoic acid (PubChem CID 69054034) has the molecular formula C19H22ClNO3 and a molecular weight of 347.84 g/mol. Its IUPAC name is 4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(4-chlorophenyl)methylidene]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(4-chlorophenyl)methylidene]-4-oxobutanoic acid
PubChem CID69054034
Molecular FormulaC19H22ClNO3
Molecular Weight347.84 g/mol
Exact Mass347.13
IUPAC Name4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(4-chlorophenyl)methylidene]-4-oxobutanoic acid
SMILESO=C(O)C(=Cc1ccc(Cl)cc1)CC(=O)N1CC2CCCCC2C1
InChIInChI=1S/C19H22ClNO3/c20-17-7-5-13(6-8-17)9-16(19(23)24)10-18(22)21-11-14-3-1-2-4-15(14)12-21/h5-9,14-15H,1-4,10-12H2,(H,23,24)
InChIKeyXZLHTQCALCCRAW-UHFFFAOYSA-N
XLogP3.85
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.84
LogP ≤ 53.85
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-[(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
(2Z)-4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(2,6-dimethylphenyl)methylidene]-4-oxobutanoic acid
CID 19769784
(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
(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
ethyl (2E)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[4-[3-[4-(4-chlorophenyl)-2-methyl-1,3-oxazol-5-yl]propoxy]phenyl]methylidene]-4-oxobutanoate
CID 139845724
(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
2-[(4-chlorophenyl)methylidene]pentanoic acid
CID 3248442
ethyl (2E)-4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[[4-[4-(benzylamino)-4-oxobutoxy]phenyl]methylidene]-4-oxobutanoate
CID 139845719

Frequently Asked Questions

What is the IUPAC name of 4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(4-chlorophenyl)methylidene]-4-oxobutanoic acid?
The IUPAC name of 4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(4-chlorophenyl)methylidene]-4-oxobutanoic acid (CID 69054034) is 4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(4-chlorophenyl)methylidene]-4-oxobutanoic acid.
What is the SMILES notation for 4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(4-chlorophenyl)methylidene]-4-oxobutanoic acid?
The canonical SMILES for 4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(4-chlorophenyl)methylidene]-4-oxobutanoic acid is O=C(O)C(=Cc1ccc(Cl)cc1)CC(=O)N1CC2CCCCC2C1.
What is the InChIKey of 4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(4-chlorophenyl)methylidene]-4-oxobutanoic acid?
The InChIKey is XZLHTQCALCCRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO3/c20-17-7-5-13(6-8-17)9-16(19(23)24)10-18(22)21-11-14-3-1-2-4-15(14)12-21/h5-9,14-15H,1-4,10-12H2,(H,23,24).
What are the key properties of 4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(4-chlorophenyl)methylidene]-4-oxobutanoic acid?
4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(4-chlorophenyl)methylidene]-4-oxobutanoic acid has a molecular weight of 347.84 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(4-chlorophenyl)methylidene]-4-oxobutanoic acid is sourced from PubChem (CID 69054034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).