methyl 3-[1,3-dioxo-4-[(2-phenylmethoxyacetyl)amino]isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoate

C30H30N2O8 — CID 153353205

IUPACmethyl 3-[1,3-dioxo-4-[(2-phenylmethoxyacetyl)amino]isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoate
SMILESCCOc1cc(C(CC(=O)OC)N2C(=O)c3cccc(NC(=O)COCc4ccccc4)c3C2=O)ccc1OC
InChIInChI=1S/C30H30N2O8/c1-4-40-25-15-20(13-14-24(25)37-2)23(16-27(34)38-3)32-29(35)21-11-8-12-22(28(21)30(32)36)31-26(33)18-39-17-19-9-6-5-7-10-19/h5-15,23H,4,16-18H2,1-3H3,(H,31,33)
InChIKeyGYFSBOMBMNUXNE-UHFFFAOYSA-N
MW546.58 g/mol
LogP4.15
Rot. Bonds12

About methyl 3-[1,3-dioxo-4-[(2-phenylmethoxyacetyl)amino]isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoate

methyl 3-[1,3-dioxo-4-[(2-phenylmethoxyacetyl)amino]isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoate (PubChem CID 153353205) has the molecular formula C30H30N2O8 and a molecular weight of 546.58 g/mol. Its IUPAC name is methyl 3-[1,3-dioxo-4-[(2-phenylmethoxyacetyl)amino]isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[1,3-dioxo-4-[(2-phenylmethoxyacetyl)amino]isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoate
PubChem CID153353205
Molecular FormulaC30H30N2O8
Molecular Weight546.58 g/mol
Exact Mass546.20
IUPAC Namemethyl 3-[1,3-dioxo-4-[(2-phenylmethoxyacetyl)amino]isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoate
SMILESCCOc1cc(C(CC(=O)OC)N2C(=O)c3cccc(NC(=O)COCc4ccccc4)c3C2=O)ccc1OC
InChIInChI=1S/C30H30N2O8/c1-4-40-25-15-20(13-14-24(25)37-2)23(16-27(34)38-3)32-29(35)21-11-8-12-22(28(21)30(32)36)31-26(33)18-39-17-19-9-6-5-7-10-19/h5-15,23H,4,16-18H2,1-3H3,(H,31,33)
InChIKeyGYFSBOMBMNUXNE-UHFFFAOYSA-N
XLogP4.15
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.58
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(3-ethoxy-4-methoxyphenyl)-3-[4-(methylamino)-1,3-dioxoisoindol-2-yl]propanoate
CID 151632184
ethyl 3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate
CID 151537307
ethyl (3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate
CID 153353207
2-chloro-N-[2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 66718506
methyl (3R)-3-(4-amino-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate
CID 146197051
[[3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] acetate
CID 86594096
[[3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] benzoate
CID 86594103
3-(3-ethoxy-4-methoxyphenyl)-N-hydroxy-3-[4-(methylamino)-1,3-dioxoisoindol-2-yl]propanamide
CID 142645659
N-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-hydroxybutyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 18758319
2-chloro-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 18758373
N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]undecanamide
CID 175967876
2-(dimethylamino)-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;hydrochloride
CID 23139788

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1,3-dioxo-4-[(2-phenylmethoxyacetyl)amino]isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoate?
The IUPAC name of methyl 3-[1,3-dioxo-4-[(2-phenylmethoxyacetyl)amino]isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoate (CID 153353205) is methyl 3-[1,3-dioxo-4-[(2-phenylmethoxyacetyl)amino]isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoate.
What is the SMILES notation for methyl 3-[1,3-dioxo-4-[(2-phenylmethoxyacetyl)amino]isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoate?
The canonical SMILES for methyl 3-[1,3-dioxo-4-[(2-phenylmethoxyacetyl)amino]isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoate is CCOc1cc(C(CC(=O)OC)N2C(=O)c3cccc(NC(=O)COCc4ccccc4)c3C2=O)ccc1OC.
What is the InChIKey of methyl 3-[1,3-dioxo-4-[(2-phenylmethoxyacetyl)amino]isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoate?
The InChIKey is GYFSBOMBMNUXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O8/c1-4-40-25-15-20(13-14-24(25)37-2)23(16-27(34)38-3)32-29(35)21-11-8-12-22(28(21)30(32)36)31-26(33)18-39-17-19-9-6-5-7-10-19/h5-15,23H,4,16-18H2,1-3H3,(H,31,33).
What are the key properties of methyl 3-[1,3-dioxo-4-[(2-phenylmethoxyacetyl)amino]isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoate?
methyl 3-[1,3-dioxo-4-[(2-phenylmethoxyacetyl)amino]isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoate has a molecular weight of 546.58 g/mol, XLogP of 4.15, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1,3-dioxo-4-[(2-phenylmethoxyacetyl)amino]isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoate is sourced from PubChem (CID 153353205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).