diethyl 2-[(4-cyanatophenyl)methyl]propanedioate

C15H17NO5 — CID 71321170

IUPACdiethyl 2-[(4-cyanatophenyl)methyl]propanedioate
SMILESCCOC(=O)C(Cc1ccc(OC#N)cc1)C(=O)OCC
InChIInChI=1S/C15H17NO5/c1-3-19-14(17)13(15(18)20-4-2)9-11-5-7-12(8-6-11)21-10-16/h5-8,13H,3-4,9H2,1-2H3
InChIKeyQBCCLPHNPMHHFT-UHFFFAOYSA-N
MW291.30 g/mol
LogP1.83
Rot. Bonds7

About diethyl 2-[(4-cyanatophenyl)methyl]propanedioate

diethyl 2-[(4-cyanatophenyl)methyl]propanedioate (PubChem CID 71321170) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is diethyl 2-[(4-cyanatophenyl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(4-cyanatophenyl)methyl]propanedioate
PubChem CID71321170
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Namediethyl 2-[(4-cyanatophenyl)methyl]propanedioate
SMILESCCOC(=O)C(Cc1ccc(OC#N)cc1)C(=O)OCC
InChIInChI=1S/C15H17NO5/c1-3-19-14(17)13(15(18)20-4-2)9-11-5-7-12(8-6-11)21-10-16/h5-8,13H,3-4,9H2,1-2H3
InChIKeyQBCCLPHNPMHHFT-UHFFFAOYSA-N
XLogP1.83
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(4-bromophenyl)methyl]propanedioate
CID 10860456
diethyl 2-[(4-tert-butylphenyl)methyl]propanedioate
CID 15767037
ethyl (2S)-2-[(4-methylphenyl)methyl]-3-oxobutanoate
CID 30469853
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
ethyl 3-amino-2-[(4-hydroxyphenyl)methyl]-3-oxopropanoate
CID 121013946
methyl 2-[(4-cyanatobenzoyl)amino]-3-(4-cyanatophenyl)propanoate
CID 134170556
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343
ethyl (2S)-2-methoxy-3-(4-methoxyphenyl)propanoate
CID 45101649
[4-(2-trichlorosilylpropyl)phenyl] cyanate
CID 22003189
ethyl (2R)-3-(4-cyanophenyl)-2-methylpropanoate
CID 124632195
diethyl 2-[(3,4-diethoxyphenyl)methyl]propanedioate
CID 71574869
ethyl 2-[[4-(ethoxymethyl)phenyl]methyl]-3-oxobutanoate
CID 14615232

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(4-cyanatophenyl)methyl]propanedioate?
The IUPAC name of diethyl 2-[(4-cyanatophenyl)methyl]propanedioate (CID 71321170) is diethyl 2-[(4-cyanatophenyl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-[(4-cyanatophenyl)methyl]propanedioate?
The canonical SMILES for diethyl 2-[(4-cyanatophenyl)methyl]propanedioate is CCOC(=O)C(Cc1ccc(OC#N)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(4-cyanatophenyl)methyl]propanedioate?
The InChIKey is QBCCLPHNPMHHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5/c1-3-19-14(17)13(15(18)20-4-2)9-11-5-7-12(8-6-11)21-10-16/h5-8,13H,3-4,9H2,1-2H3.
What are the key properties of diethyl 2-[(4-cyanatophenyl)methyl]propanedioate?
diethyl 2-[(4-cyanatophenyl)methyl]propanedioate has a molecular weight of 291.30 g/mol, XLogP of 1.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(4-cyanatophenyl)methyl]propanedioate is sourced from PubChem (CID 71321170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).