methyl 4-[2-[2-[(3-ethoxy-3-oxopropanoyl)amino]phenyl]ethynyl]benzoate

C21H19NO5 — CID 15856832

IUPACmethyl 4-[2-[2-[(3-ethoxy-3-oxopropanoyl)amino]phenyl]ethynyl]benzoate
SMILESCCOC(=O)CC(=O)Nc1ccccc1C#Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C21H19NO5/c1-3-27-20(24)14-19(23)22-18-7-5-4-6-16(18)11-8-15-9-12-17(13-10-15)21(25)26-2/h4-7,9-10,12-13H,3,14H2,1-2H3,(H,22,23)
InChIKeyYSUJIKYMWRWSCV-UHFFFAOYSA-N
MW365.39 g/mol
LogP2.76
Rot. Bonds5

About methyl 4-[2-[2-[(3-ethoxy-3-oxopropanoyl)amino]phenyl]ethynyl]benzoate

methyl 4-[2-[2-[(3-ethoxy-3-oxopropanoyl)amino]phenyl]ethynyl]benzoate (PubChem CID 15856832) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is methyl 4-[2-[2-[(3-ethoxy-3-oxopropanoyl)amino]phenyl]ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[2-[(3-ethoxy-3-oxopropanoyl)amino]phenyl]ethynyl]benzoate
PubChem CID15856832
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Namemethyl 4-[2-[2-[(3-ethoxy-3-oxopropanoyl)amino]phenyl]ethynyl]benzoate
SMILESCCOC(=O)CC(=O)Nc1ccccc1C#Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C21H19NO5/c1-3-27-20(24)14-19(23)22-18-7-5-4-6-16(18)11-8-15-9-12-17(13-10-15)21(25)26-2/h4-7,9-10,12-13H,3,14H2,1-2H3,(H,22,23)
InChIKeyYSUJIKYMWRWSCV-UHFFFAOYSA-N
XLogP2.76
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Methyl 2-[(2-methyl-1-oxopropyl)amino]benzoate
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2-(4-Tert-butylphenyl)ethyl 2-formamidobenzoate
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CID 670777

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-[(3-ethoxy-3-oxopropanoyl)amino]phenyl]ethynyl]benzoate?
The IUPAC name of methyl 4-[2-[2-[(3-ethoxy-3-oxopropanoyl)amino]phenyl]ethynyl]benzoate (CID 15856832) is methyl 4-[2-[2-[(3-ethoxy-3-oxopropanoyl)amino]phenyl]ethynyl]benzoate.
What is the SMILES notation for methyl 4-[2-[2-[(3-ethoxy-3-oxopropanoyl)amino]phenyl]ethynyl]benzoate?
The canonical SMILES for methyl 4-[2-[2-[(3-ethoxy-3-oxopropanoyl)amino]phenyl]ethynyl]benzoate is CCOC(=O)CC(=O)Nc1ccccc1C#Cc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[2-[2-[(3-ethoxy-3-oxopropanoyl)amino]phenyl]ethynyl]benzoate?
The InChIKey is YSUJIKYMWRWSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5/c1-3-27-20(24)14-19(23)22-18-7-5-4-6-16(18)11-8-15-9-12-17(13-10-15)21(25)26-2/h4-7,9-10,12-13H,3,14H2,1-2H3,(H,22,23).
What are the key properties of methyl 4-[2-[2-[(3-ethoxy-3-oxopropanoyl)amino]phenyl]ethynyl]benzoate?
methyl 4-[2-[2-[(3-ethoxy-3-oxopropanoyl)amino]phenyl]ethynyl]benzoate has a molecular weight of 365.39 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-[(3-ethoxy-3-oxopropanoyl)amino]phenyl]ethynyl]benzoate is sourced from PubChem (CID 15856832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).