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

C34H39ClN2O5 — CID 139845724

IUPACethyl (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
SMILESCCOC(=O)/C(=C/c1ccc(OCCCc2oc(C)nc2-c2ccc(Cl)cc2)cc1)CC(=O)N1C[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C34H39ClN2O5/c1-3-40-34(39)28(20-32(38)37-21-26-7-4-5-8-27(26)22-37)19-24-10-16-30(17-11-24)41-18-6-9-31-33(36-23(2)42-31)25-12-14-29(35)15-13-25/h10-17,19,26-27H,3-9,18,20-22H2,1-2H3/b28-19+/t26-,27+
InChIKeyZEKPVNAIMZSLCH-CGGHZWGVSA-N
MW591.15 g/mol
LogP7.30
Rot. Bonds11

About 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

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 (PubChem CID 139845724) has the molecular formula C34H39ClN2O5 and a molecular weight of 591.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID139845724
Molecular FormulaC34H39ClN2O5
Molecular Weight591.15 g/mol
Exact Mass590.25
IUPAC Nameethyl (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
SMILESCCOC(=O)/C(=C/c1ccc(OCCCc2oc(C)nc2-c2ccc(Cl)cc2)cc1)CC(=O)N1C[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C34H39ClN2O5/c1-3-40-34(39)28(20-32(38)37-21-26-7-4-5-8-27(26)22-37)19-24-10-16-30(17-11-24)41-18-6-9-31-33(36-23(2)42-31)25-12-14-29(35)15-13-25/h10-17,19,26-27H,3-9,18,20-22H2,1-2H3/b28-19+/t26-,27+
InChIKeyZEKPVNAIMZSLCH-CGGHZWGVSA-N
XLogP7.30
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.15
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)/C(=C/c1ccc(OCCCc2oc(C)nc2-c2ccc(Cl)cc2)cc1)CC(=O)N1C[C@H]2CCCC[C@H]2C1.
What is the InChIKey of 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?
The InChIKey is ZEKPVNAIMZSLCH-CGGHZWGVSA-N. The full InChI is InChI=1S/C34H39ClN2O5/c1-3-40-34(39)28(20-32(38)37-21-26-7-4-5-8-27(26)22-37)19-24-10-16-30(17-11-24)41-18-6-9-31-33(36-23(2)42-31)25-12-14-29(35)15-13-25/h10-17,19,26-27H,3-9,18,20-22H2,1-2H3/b28-19+/t26-,27+.
What are the key properties of 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?
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 has a molecular weight of 591.15 g/mol, XLogP of 7.30, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139845724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).