methyl 3-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-3-(1,3-dioxoisoindol-2-yl)propanoate

C26H27NO6 — CID 19690185

IUPACmethyl 3-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCOC(=O)CC(c1ccc(OC)c(OC2CC3CCC2C3)c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H27NO6/c1-31-21-10-9-16(13-23(21)33-22-12-15-7-8-17(22)11-15)20(14-24(28)32-2)27-25(29)18-5-3-4-6-19(18)26(27)30/h3-6,9-10,13,15,17,20,22H,7-8,11-12,14H2,1-2H3
InChIKeyUMSYBIIWWSFGHU-UHFFFAOYSA-N
MW449.50 g/mol
LogP4.16
Rot. Bonds7

About methyl 3-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-3-(1,3-dioxoisoindol-2-yl)propanoate

methyl 3-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-3-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 19690185) has the molecular formula C26H27NO6 and a molecular weight of 449.50 g/mol. Its IUPAC name is methyl 3-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-3-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-3-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID19690185
Molecular FormulaC26H27NO6
Molecular Weight449.50 g/mol
Exact Mass449.18
IUPAC Namemethyl 3-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCOC(=O)CC(c1ccc(OC)c(OC2CC3CCC2C3)c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H27NO6/c1-31-21-10-9-16(13-23(21)33-22-12-15-7-8-17(22)11-15)20(14-24(28)32-2)27-25(29)18-5-3-4-6-19(18)26(27)30/h3-6,9-10,13,15,17,20,22H,7-8,11-12,14H2,1-2H3
InChIKeyUMSYBIIWWSFGHU-UHFFFAOYSA-N
XLogP4.16
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(2-bicyclo[2.2.2]octanyloxy)-4-methoxyphenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 19690172
3-[3-(2-bicyclo[3.2.1]octanyloxy)-4-methoxyphenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 19690161
3-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 23030991
3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1,3-dioxoisoindol-2-yl)-N-ethylpropanamide;3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 159704439
methyl (3R)-3-(4-amino-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate
CID 146197051
N-benzyl-3-(3,4-dimethoxyphenyl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 10694592
3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)-N-hydroxypropanamide
CID 162114857
3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxybenzoyl chloride
CID 10016547
methyl 3-(3-ethoxy-4-methoxyphenyl)-3-[4-(methylamino)-1,3-dioxoisoindol-2-yl]propanoate
CID 151632184
(1R,2R,4R)-2-(2-methoxyphenoxy)bicyclo[2.2.1]heptane
CID 18556056
4-benzyl-2-[[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-hydroxymethyl]-1,4-benzothiazin-3-one
CID 18971764
[[(3S)-3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] acetate
CID 10180824

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-3-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of methyl 3-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-3-(1,3-dioxoisoindol-2-yl)propanoate (CID 19690185) is methyl 3-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-3-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for methyl 3-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-3-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for methyl 3-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-3-(1,3-dioxoisoindol-2-yl)propanoate is COC(=O)CC(c1ccc(OC)c(OC2CC3CCC2C3)c1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl 3-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-3-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is UMSYBIIWWSFGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO6/c1-31-21-10-9-16(13-23(21)33-22-12-15-7-8-17(22)11-15)20(14-24(28)32-2)27-25(29)18-5-3-4-6-19(18)26(27)30/h3-6,9-10,13,15,17,20,22H,7-8,11-12,14H2,1-2H3.
What are the key properties of methyl 3-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-3-(1,3-dioxoisoindol-2-yl)propanoate?
methyl 3-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-3-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 449.50 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]-3-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 19690185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).