ethyl 4-(3-morpholin-4-ylprop-1-ynyl)benzoate

C16H19NO3 — CID 11346338

IUPACethyl 4-(3-morpholin-4-ylprop-1-ynyl)benzoate
SMILESCCOC(=O)c1ccc(C#CCN2CCOCC2)cc1
InChIInChI=1S/C16H19NO3/c1-2-20-16(18)15-7-5-14(6-8-15)4-3-9-17-10-12-19-13-11-17/h5-8H,2,9-13H2,1H3
InChIKeyIVXGARKMFIWUOB-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.55
Rot. Bonds3

About ethyl 4-(3-morpholin-4-ylprop-1-ynyl)benzoate

ethyl 4-(3-morpholin-4-ylprop-1-ynyl)benzoate (PubChem CID 11346338) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is ethyl 4-(3-morpholin-4-ylprop-1-ynyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(3-morpholin-4-ylprop-1-ynyl)benzoate
PubChem CID11346338
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Nameethyl 4-(3-morpholin-4-ylprop-1-ynyl)benzoate
SMILESCCOC(=O)c1ccc(C#CCN2CCOCC2)cc1
InChIInChI=1S/C16H19NO3/c1-2-20-16(18)15-7-5-14(6-8-15)4-3-9-17-10-12-19-13-11-17/h5-8H,2,9-13H2,1H3
InChIKeyIVXGARKMFIWUOB-UHFFFAOYSA-N
XLogP1.55
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[4-(morpholin-4-ylmethyl)benzoyl]benzoate
CID 24724227
ethyl 4-[(Z)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzoate
CID 89048082
ethyl 4-(3-cyanoprop-1-ynyl)benzoate
CID 170475928
N-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]benzamide;methyl 2-[methyl-[4-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]benzoyl]amino]-3-oxopentanoate
CID 161284914
2-morpholin-4-ylethyl 4-ethynylbenzoate;hydrochloride
CID 71386007
ethyl 4-[(E)-6-morpholin-4-ylhex-4-en-2-yl]benzoate
CID 10403543
ethyl 4-(4-phenylbuta-1,3-diynyl)benzoate
CID 25052516
ethyl 4-[(2-morpholin-4-yl-2-oxoacetyl)amino]benzoate
CID 2250451
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
2-[2-methyl-4-[(E)-3-(4-methylphenyl)-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]phenoxy]acetic acid
CID 23633279
N-[(3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(3-morpholin-4-ylprop-1-ynyl)benzamide
CID 171510026
ethyl 3-chloro-4-morpholin-4-ylbenzoate
CID 154210360

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-morpholin-4-ylprop-1-ynyl)benzoate?
The IUPAC name of ethyl 4-(3-morpholin-4-ylprop-1-ynyl)benzoate (CID 11346338) is ethyl 4-(3-morpholin-4-ylprop-1-ynyl)benzoate.
What is the SMILES notation for ethyl 4-(3-morpholin-4-ylprop-1-ynyl)benzoate?
The canonical SMILES for ethyl 4-(3-morpholin-4-ylprop-1-ynyl)benzoate is CCOC(=O)c1ccc(C#CCN2CCOCC2)cc1.
What is the InChIKey of ethyl 4-(3-morpholin-4-ylprop-1-ynyl)benzoate?
The InChIKey is IVXGARKMFIWUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-2-20-16(18)15-7-5-14(6-8-15)4-3-9-17-10-12-19-13-11-17/h5-8H,2,9-13H2,1H3.
What are the key properties of ethyl 4-(3-morpholin-4-ylprop-1-ynyl)benzoate?
ethyl 4-(3-morpholin-4-ylprop-1-ynyl)benzoate has a molecular weight of 273.33 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-morpholin-4-ylprop-1-ynyl)benzoate is sourced from PubChem (CID 11346338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).