(4-ethoxycarbonylphenyl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate

C25H23NO6 — CID 1298891

IUPAC(4-ethoxycarbonylphenyl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
SMILESCCOC(=O)c1ccc(COC(=O)c2cccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)c2)cc1
InChIInChI=1S/C25H23NO6/c1-2-31-24(29)17-12-10-16(11-13-17)15-32-25(30)18-6-5-7-19(14-18)26-22(27)20-8-3-4-9-21(20)23(26)28/h3-7,10-14,20-21H,2,8-9,15H2,1H3/t20-,21-/m1/s1
InChIKeyZFDITCICVGFDRN-NHCUHLMSSA-N
MW433.46 g/mol
LogP3.68
Rot. Bonds6

About (4-ethoxycarbonylphenyl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate

(4-ethoxycarbonylphenyl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate (PubChem CID 1298891) has the molecular formula C25H23NO6 and a molecular weight of 433.46 g/mol. Its IUPAC name is (4-ethoxycarbonylphenyl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate.

Molecular Properties

Compound Name(4-ethoxycarbonylphenyl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
PubChem CID1298891
Molecular FormulaC25H23NO6
Molecular Weight433.46 g/mol
Exact Mass433.15
IUPAC Name(4-ethoxycarbonylphenyl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
SMILESCCOC(=O)c1ccc(COC(=O)c2cccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)c2)cc1
InChIInChI=1S/C25H23NO6/c1-2-31-24(29)17-12-10-16(11-13-17)15-32-25(30)18-6-5-7-19(14-18)26-22(27)20-8-3-4-9-21(20)23(26)28/h3-7,10-14,20-21H,2,8-9,15H2,1H3/t20-,21-/m1/s1
InChIKeyZFDITCICVGFDRN-NHCUHLMSSA-N
XLogP3.68
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-bromophenyl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1295898
ethyl 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 748937
(4-bromophenyl)methyl 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1298064
(4-tert-butylphenyl)methyl 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate
CID 19590685
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1109384
(2-nitrophenyl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 126184966
(4-nitrophenyl)methyl 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 126182377
ethyl 3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]benzoate
CID 99721158
ethyl 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
CID 2860284
ethyl 3-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 7457264
[2-(3-methoxyphenyl)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 7275484
[2-(3-methylanilino)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 9171818

Frequently Asked Questions

What is the IUPAC name of (4-ethoxycarbonylphenyl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate?
The IUPAC name of (4-ethoxycarbonylphenyl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate (CID 1298891) is (4-ethoxycarbonylphenyl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate.
What is the SMILES notation for (4-ethoxycarbonylphenyl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate?
The canonical SMILES for (4-ethoxycarbonylphenyl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate is CCOC(=O)c1ccc(COC(=O)c2cccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)c2)cc1.
What is the InChIKey of (4-ethoxycarbonylphenyl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate?
The InChIKey is ZFDITCICVGFDRN-NHCUHLMSSA-N. The full InChI is InChI=1S/C25H23NO6/c1-2-31-24(29)17-12-10-16(11-13-17)15-32-25(30)18-6-5-7-19(14-18)26-22(27)20-8-3-4-9-21(20)23(26)28/h3-7,10-14,20-21H,2,8-9,15H2,1H3/t20-,21-/m1/s1.
What are the key properties of (4-ethoxycarbonylphenyl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate?
(4-ethoxycarbonylphenyl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate has a molecular weight of 433.46 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxycarbonylphenyl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate is sourced from PubChem (CID 1298891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).