(2E)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[(4-propoxyphenyl)methylidene]butanoic acid

C22H29NO4 — CID 69029327

IUPAC(2E)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[(4-propoxyphenyl)methylidene]butanoic acid
SMILESCCCOc1ccc(/C=C(\CC(=O)N2C[C@H]3CCCC[C@H]3C2)C(=O)O)cc1
InChIInChI=1S/C22H29NO4/c1-2-11-27-20-9-7-16(8-10-20)12-19(22(25)26)13-21(24)23-14-17-5-3-4-6-18(17)15-23/h7-10,12,17-18H,2-6,11,13-15H2,1H3,(H,25,26)/b19-12+/t17-,18+
InChIKeyJUEITROTTRMMCN-DYNFWSHFSA-N
MW371.48 g/mol
LogP3.98
Rot. Bonds7

About (2E)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[(4-propoxyphenyl)methylidene]butanoic acid

(2E)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[(4-propoxyphenyl)methylidene]butanoic acid (PubChem CID 69029327) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is (2E)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[(4-propoxyphenyl)methylidene]butanoic acid.

Molecular Properties

Compound Name(2E)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[(4-propoxyphenyl)methylidene]butanoic acid
PubChem CID69029327
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Name(2E)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[(4-propoxyphenyl)methylidene]butanoic acid
SMILESCCCOc1ccc(/C=C(\CC(=O)N2C[C@H]3CCCC[C@H]3C2)C(=O)O)cc1
InChIInChI=1S/C22H29NO4/c1-2-11-27-20-9-7-16(8-10-20)12-19(22(25)26)13-21(24)23-14-17-5-3-4-6-18(17)15-23/h7-10,12,17-18H,2-6,11,13-15H2,1H3,(H,25,26)/b19-12+/t17-,18+
InChIKeyJUEITROTTRMMCN-DYNFWSHFSA-N
XLogP3.98
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2E)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[(4-propoxyphenyl)methylidene]butanoic acid with MolForge

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Related Compounds

(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]-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
4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(4-chlorophenyl)methylidene]-4-oxobutanoic acid
CID 69054034
(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-[4-(benzylamino)-4-oxobutoxy]phenyl]methylidene]-4-oxobutanoate
CID 139845719
(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
(2Z)-4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(2,6-dimethylphenyl)methylidene]-4-oxobutanoic acid
CID 19769784
2-(bromomethyl)-3-(4-propoxyphenyl)prop-2-enoic acid
CID 54436128
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
2-(acetylsulfanylmethyl)-3-(4-propoxyphenyl)prop-2-enoic acid
CID 54411996
(E)-1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-(4-propoxyphenyl)prop-2-en-1-one
CID 56548069

Frequently Asked Questions

What is the IUPAC name of (2E)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[(4-propoxyphenyl)methylidene]butanoic acid?
The IUPAC name of (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) is (2E)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[(4-propoxyphenyl)methylidene]butanoic acid.
What is the SMILES notation for (2E)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[(4-propoxyphenyl)methylidene]butanoic acid?
The canonical SMILES for (2E)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[(4-propoxyphenyl)methylidene]butanoic acid is CCCOc1ccc(/C=C(\CC(=O)N2C[C@H]3CCCC[C@H]3C2)C(=O)O)cc1.
What is the InChIKey of (2E)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[(4-propoxyphenyl)methylidene]butanoic acid?
The InChIKey is JUEITROTTRMMCN-DYNFWSHFSA-N. The full InChI is InChI=1S/C22H29NO4/c1-2-11-27-20-9-7-16(8-10-20)12-19(22(25)26)13-21(24)23-14-17-5-3-4-6-18(17)15-23/h7-10,12,17-18H,2-6,11,13-15H2,1H3,(H,25,26)/b19-12+/t17-,18+.
What are the key properties of (2E)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[(4-propoxyphenyl)methylidene]butanoic acid?
(2E)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[(4-propoxyphenyl)methylidene]butanoic acid has a molecular weight of 371.48 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[(4-propoxyphenyl)methylidene]butanoic acid is sourced from PubChem (CID 69029327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).