ethyl 4-[4-[(2-cyano-3-oxohept-6-ynoyl)amino]phenoxy]butanoate

C20H22N2O5 — CID 91026347

IUPACethyl 4-[4-[(2-cyano-3-oxohept-6-ynoyl)amino]phenoxy]butanoate
SMILESC#CCCC(=O)C(C#N)C(=O)Nc1ccc(OCCCC(=O)OCC)cc1
InChIInChI=1S/C20H22N2O5/c1-3-5-7-18(23)17(14-21)20(25)22-15-9-11-16(12-10-15)27-13-6-8-19(24)26-4-2/h1,9-12,17H,4-8,13H2,2H3,(H,22,25)
InChIKeyMBKZQPFNQXIVDK-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.47
Rot. Bonds11

About ethyl 4-[4-[(2-cyano-3-oxohept-6-ynoyl)amino]phenoxy]butanoate

ethyl 4-[4-[(2-cyano-3-oxohept-6-ynoyl)amino]phenoxy]butanoate (PubChem CID 91026347) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is ethyl 4-[4-[(2-cyano-3-oxohept-6-ynoyl)amino]phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-[(2-cyano-3-oxohept-6-ynoyl)amino]phenoxy]butanoate
PubChem CID91026347
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Nameethyl 4-[4-[(2-cyano-3-oxohept-6-ynoyl)amino]phenoxy]butanoate
SMILESC#CCCC(=O)C(C#N)C(=O)Nc1ccc(OCCCC(=O)OCC)cc1
InChIInChI=1S/C20H22N2O5/c1-3-5-7-18(23)17(14-21)20(25)22-15-9-11-16(12-10-15)27-13-6-8-19(24)26-4-2/h1,9-12,17H,4-8,13H2,2H3,(H,22,25)
InChIKeyMBKZQPFNQXIVDK-UHFFFAOYSA-N
XLogP2.47
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[4-[(2-cyano-3-oxohept-6-ynoyl)amino]phenoxy]butanoate with MolForge

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Related Compounds

2-cyano-N-[4-[4-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-2-oxoethyl]amino]-4-oxobutoxy]phenyl]-3-oxohept-6-ynamide
CID 91528794
methyl 4-[4-[(3-amino-2-methylbutanoyl)amino]phenoxy]butanoate
CID 120500832
2-cyano-N-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-3-oxobutanamide
CID 54016391
ethane;ethyl 4-(4-nitrophenoxy)butanoate
CID 144742944
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(4-methylphenoxy)butanoate
CID 7147732
ethyl 3-anilino-2-cyano-3-oxopropanoate
CID 15707517
ethyl 4-[2-(4-cyanophenoxy)ethylamino]butanoate
CID 60687882
methyl 4-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenoxy]butanoate
CID 119784200
ethyl 4-[4-(2-phenylethynyl)phenoxy]butanoate
CID 154694040
6-[4-[(2-cyano-3-hydroxyhept-2-en-6-ynoyl)amino]phenoxy]-2-ethylhexanoic acid
CID 173170652
(Z,2R)-2-cyano-N-(4-methoxyphenyl)-3-oxo-7-phenylhept-6-enamide
CID 98529487
ethyl 4-[4-(2-amino-2-oxoethyl)phenoxy]butanoate
CID 156541530

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(2-cyano-3-oxohept-6-ynoyl)amino]phenoxy]butanoate?
The IUPAC name of ethyl 4-[4-[(2-cyano-3-oxohept-6-ynoyl)amino]phenoxy]butanoate (CID 91026347) is ethyl 4-[4-[(2-cyano-3-oxohept-6-ynoyl)amino]phenoxy]butanoate.
What is the SMILES notation for ethyl 4-[4-[(2-cyano-3-oxohept-6-ynoyl)amino]phenoxy]butanoate?
The canonical SMILES for ethyl 4-[4-[(2-cyano-3-oxohept-6-ynoyl)amino]phenoxy]butanoate is C#CCCC(=O)C(C#N)C(=O)Nc1ccc(OCCCC(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[4-[(2-cyano-3-oxohept-6-ynoyl)amino]phenoxy]butanoate?
The InChIKey is MBKZQPFNQXIVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-3-5-7-18(23)17(14-21)20(25)22-15-9-11-16(12-10-15)27-13-6-8-19(24)26-4-2/h1,9-12,17H,4-8,13H2,2H3,(H,22,25).
What are the key properties of ethyl 4-[4-[(2-cyano-3-oxohept-6-ynoyl)amino]phenoxy]butanoate?
ethyl 4-[4-[(2-cyano-3-oxohept-6-ynoyl)amino]phenoxy]butanoate has a molecular weight of 370.41 g/mol, XLogP of 2.47, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(2-cyano-3-oxohept-6-ynoyl)amino]phenoxy]butanoate is sourced from PubChem (CID 91026347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).