diethyl 2-acetamido-2-[2-[4-[4-(2-butanoyloxyacetyl)phenoxy]phenyl]ethyl]propanedioate

C29H35NO9 — CID 71204378

IUPACdiethyl 2-acetamido-2-[2-[4-[4-(2-butanoyloxyacetyl)phenoxy]phenyl]ethyl]propanedioate
SMILESCCCC(=O)OCC(=O)c1ccc(Oc2ccc(CCC(NC(C)=O)(C(=O)OCC)C(=O)OCC)cc2)cc1
InChIInChI=1S/C29H35NO9/c1-5-8-26(33)38-19-25(32)22-11-15-24(16-12-22)39-23-13-9-21(10-14-23)17-18-29(30-20(4)31,27(34)36-6-2)28(35)37-7-3/h9-16H,5-8,17-19H2,1-4H3,(H,30,31)
InChIKeyWSSBHYXYKHSBKS-UHFFFAOYSA-N
MW541.60 g/mol
LogP3.94
Rot. Bonds15

About diethyl 2-acetamido-2-[2-[4-[4-(2-butanoyloxyacetyl)phenoxy]phenyl]ethyl]propanedioate

diethyl 2-acetamido-2-[2-[4-[4-(2-butanoyloxyacetyl)phenoxy]phenyl]ethyl]propanedioate (PubChem CID 71204378) has the molecular formula C29H35NO9 and a molecular weight of 541.60 g/mol. Its IUPAC name is diethyl 2-acetamido-2-[2-[4-[4-(2-butanoyloxyacetyl)phenoxy]phenyl]ethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-acetamido-2-[2-[4-[4-(2-butanoyloxyacetyl)phenoxy]phenyl]ethyl]propanedioate
PubChem CID71204378
Molecular FormulaC29H35NO9
Molecular Weight541.60 g/mol
Exact Mass541.23
IUPAC Namediethyl 2-acetamido-2-[2-[4-[4-(2-butanoyloxyacetyl)phenoxy]phenyl]ethyl]propanedioate
SMILESCCCC(=O)OCC(=O)c1ccc(Oc2ccc(CCC(NC(C)=O)(C(=O)OCC)C(=O)OCC)cc2)cc1
InChIInChI=1S/C29H35NO9/c1-5-8-26(33)38-19-25(32)22-11-15-24(16-12-22)39-23-13-9-21(10-14-23)17-18-29(30-20(4)31,27(34)36-6-2)28(35)37-7-3/h9-16H,5-8,17-19H2,1-4H3,(H,30,31)
InChIKeyWSSBHYXYKHSBKS-UHFFFAOYSA-N
XLogP3.94
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.60
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-acetamido-2-[2-[4-[4-(2-propanoyloxyacetyl)phenyl]sulfanylphenyl]ethyl]propanedioate
CID 71204388
diethyl 2-acetamido-2-[2-(4-sulfanylphenyl)ethyl]propanedioate
CID 10807990
diethyl 2-acetamido-2-[2-[4-[4-(2-propyl-1,3-oxazol-4-yl)phenoxy]phenyl]ethyl]propanedioate
CID 71204359
diethyl 2-acetamido-2-[2-[4-(3-trimethylsilylpropoxy)phenyl]ethyl]propanedioate
CID 139768355
diethyl 2-acetamido-2-[2-[4-(7-trimethylsilylheptoxy)phenyl]ethyl]propanedioate
CID 139768327
ethyl 2-acetamido-4-(4-methoxyphenyl)-2-methylbutanoate
CID 146168916
bis(carbon dioxide);N-[3-ethyl-1-[4-[4-(4-oxopentanoyl)phenoxy]phenyl]pentan-3-yl]acetamide
CID 158827851
diethyl 2-acetamido-2-[2-[4-[4-[dimethyl(phenyl)silyl]butoxy]phenyl]ethyl]propanedioate
CID 139768269
diethyl 2-acetamido-2-[(6-methylnaphthalen-2-yl)methyl]propanedioate
CID 10339197
diethyl 2-acetamido-2-[2-[4-[4-(2-propan-2-yl-1,3-oxazol-4-yl)phenyl]sulfanylphenyl]ethyl]propanedioate
CID 71204335
diethyl 2-[3-[4-(3,5-dichlorophenoxy)phenyl]propyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
CID 23078162
ethyl 2-[2-(4-heptoxyphenyl)ethyl]-2-(methoxycarbonylamino)heptanoate
CID 22618779

Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetamido-2-[2-[4-[4-(2-butanoyloxyacetyl)phenoxy]phenyl]ethyl]propanedioate?
The IUPAC name of diethyl 2-acetamido-2-[2-[4-[4-(2-butanoyloxyacetyl)phenoxy]phenyl]ethyl]propanedioate (CID 71204378) is diethyl 2-acetamido-2-[2-[4-[4-(2-butanoyloxyacetyl)phenoxy]phenyl]ethyl]propanedioate.
What is the SMILES notation for diethyl 2-acetamido-2-[2-[4-[4-(2-butanoyloxyacetyl)phenoxy]phenyl]ethyl]propanedioate?
The canonical SMILES for diethyl 2-acetamido-2-[2-[4-[4-(2-butanoyloxyacetyl)phenoxy]phenyl]ethyl]propanedioate is CCCC(=O)OCC(=O)c1ccc(Oc2ccc(CCC(NC(C)=O)(C(=O)OCC)C(=O)OCC)cc2)cc1.
What is the InChIKey of diethyl 2-acetamido-2-[2-[4-[4-(2-butanoyloxyacetyl)phenoxy]phenyl]ethyl]propanedioate?
The InChIKey is WSSBHYXYKHSBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO9/c1-5-8-26(33)38-19-25(32)22-11-15-24(16-12-22)39-23-13-9-21(10-14-23)17-18-29(30-20(4)31,27(34)36-6-2)28(35)37-7-3/h9-16H,5-8,17-19H2,1-4H3,(H,30,31).
What are the key properties of diethyl 2-acetamido-2-[2-[4-[4-(2-butanoyloxyacetyl)phenoxy]phenyl]ethyl]propanedioate?
diethyl 2-acetamido-2-[2-[4-[4-(2-butanoyloxyacetyl)phenoxy]phenyl]ethyl]propanedioate has a molecular weight of 541.60 g/mol, XLogP of 3.94, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetamido-2-[2-[4-[4-(2-butanoyloxyacetyl)phenoxy]phenyl]ethyl]propanedioate is sourced from PubChem (CID 71204378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).