ethyl 2-[4-[1-(1,3-dioxoisoindol-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]acetate

C26H30N2O6 — CID 130422004

IUPACethyl 2-[4-[1-(1,3-dioxoisoindol-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(C(CCNC(=O)OC(C)(C)C)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C26H30N2O6/c1-5-33-22(29)16-17-10-12-18(13-11-17)21(14-15-27-25(32)34-26(2,3)4)28-23(30)19-8-6-7-9-20(19)24(28)31/h6-13,21H,5,14-16H2,1-4H3,(H,27,32)
InChIKeyXISUDCGIDHPNGR-UHFFFAOYSA-N
MW466.53 g/mol
LogP4.04
Rot. Bonds8

About ethyl 2-[4-[1-(1,3-dioxoisoindol-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]acetate

ethyl 2-[4-[1-(1,3-dioxoisoindol-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]acetate (PubChem CID 130422004) has the molecular formula C26H30N2O6 and a molecular weight of 466.53 g/mol. Its IUPAC name is ethyl 2-[4-[1-(1,3-dioxoisoindol-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[1-(1,3-dioxoisoindol-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]acetate
PubChem CID130422004
Molecular FormulaC26H30N2O6
Molecular Weight466.53 g/mol
Exact Mass466.21
IUPAC Nameethyl 2-[4-[1-(1,3-dioxoisoindol-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(C(CCNC(=O)OC(C)(C)C)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C26H30N2O6/c1-5-33-22(29)16-17-10-12-18(13-11-17)21(14-15-27-25(32)34-26(2,3)4)28-23(30)19-8-6-7-9-20(19)24(28)31/h6-13,21H,5,14-16H2,1-4H3,(H,27,32)
InChIKeyXISUDCGIDHPNGR-UHFFFAOYSA-N
XLogP4.04
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-[1-(1,3-dioxoisoindol-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]acetate with MolForge

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Related Compounds

tert-butyl N-[(2S)-2-(1,3-dioxoisoindol-2-yl)-2-(4-fluorophenyl)ethyl]carbamate
CID 150385149
ethyl 3-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoate
CID 46253541
tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)-3-ethoxypropyl]carbamate
CID 90136000
tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)sulfanylethyl]carbamate
CID 91757236
benzyl N-[(2R)-1-(1,3-dioxoisoindol-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate
CID 71158518
tert-butyl 2-(1,3-dioxoisoindol-2-yl)-5-(phenylmethoxycarbonylamino)pentanoate
CID 175431597
ethyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pentanoate
CID 141289957
tert-butyl 4-(1,3-dioxoisoindol-2-yl)-4-thiophen-3-ylbutanoate
CID 149348280
ethyl (4S)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-(4-phenylphenyl)pentanoate
CID 91309476
ethyl 3-[7-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate
CID 22905403
O-ethyl [4-(1,3-dioxoisoindol-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentan-2-yl]sulfanylmethanethioate
CID 135032189
O-ethyl [1-(1,3-dioxoisoindol-2-yl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl]sulfanylmethanethioate
CID 102394912

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[1-(1,3-dioxoisoindol-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[1-(1,3-dioxoisoindol-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]acetate (CID 130422004) is ethyl 2-[4-[1-(1,3-dioxoisoindol-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[1-(1,3-dioxoisoindol-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[1-(1,3-dioxoisoindol-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]acetate is CCOC(=O)Cc1ccc(C(CCNC(=O)OC(C)(C)C)N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of ethyl 2-[4-[1-(1,3-dioxoisoindol-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]acetate?
The InChIKey is XISUDCGIDHPNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O6/c1-5-33-22(29)16-17-10-12-18(13-11-17)21(14-15-27-25(32)34-26(2,3)4)28-23(30)19-8-6-7-9-20(19)24(28)31/h6-13,21H,5,14-16H2,1-4H3,(H,27,32).
What are the key properties of ethyl 2-[4-[1-(1,3-dioxoisoindol-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]acetate?
ethyl 2-[4-[1-(1,3-dioxoisoindol-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]acetate has a molecular weight of 466.53 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[1-(1,3-dioxoisoindol-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]acetate is sourced from PubChem (CID 130422004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).