methyl 4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzoate

C23H23NO3 — CID 59416999

IUPACmethyl 4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C#Cc2ccc(CN3CCOCC3)cc2)cc1
InChIInChI=1S/C23H23NO3/c1-26-23(25)22-12-10-20(11-13-22)5-3-2-4-19-6-8-21(9-7-19)18-24-14-16-27-17-15-24/h3,5-13H,14-18H2,1H3/b5-3+
InChIKeyABTZMLYOCPOOSE-HWKANZROSA-N
MW361.44 g/mol
LogP3.37
Rot. Bonds4

About methyl 4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzoate

methyl 4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzoate (PubChem CID 59416999) has the molecular formula C23H23NO3 and a molecular weight of 361.44 g/mol. Its IUPAC name is methyl 4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzoate
PubChem CID59416999
Molecular FormulaC23H23NO3
Molecular Weight361.44 g/mol
Exact Mass361.17
IUPAC Namemethyl 4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C#Cc2ccc(CN3CCOCC3)cc2)cc1
InChIInChI=1S/C23H23NO3/c1-26-23(25)22-12-10-20(11-13-22)5-3-2-4-19-6-8-21(9-7-19)18-24-14-16-27-17-15-24/h3,5-13H,14-18H2,1H3/b5-3+
InChIKeyABTZMLYOCPOOSE-HWKANZROSA-N
XLogP3.37
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.37
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

4-[(Z)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoic acid
CID 59417436
methyl (2S)-3-(methylamino)-2-[[4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]propanoate
CID 59416986
methyl 4-(morpholin-4-ylmethyl)benzoate
CID 10466592
N-[(2S)-1-(hydroxyamino)-3-methoxy-1-oxobutan-2-yl]-4-[4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzamide
CID 90957013
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzamide
CID 59416924
methyl (2S)-3-[[2-(dimethylamino)acetyl]amino]-2-[[4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]propanoate
CID 59417153
tert-butyl N-[(2S)-3-(hydroxyamino)-2-[[4-[(Z)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]-3-oxopropyl]carbamate
CID 59417134
N-[(1S)-1-cyclopropyl-2-(hydroxyamino)-2-oxoethyl]-4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzamide
CID 59417218
(3S)-3-[(1R)-1-aminoethyl]-5-hydroxy-1-[4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]phenyl]pentane-1,4-dione
CID 147037981
ethyl 4-[(Z)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzoate
CID 89048082
methyl 2-methyl-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyridine-4-carboxylate
CID 68758496
4-[2-fluoro-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzoic acid
CID 86643765

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzoate?
The IUPAC name of methyl 4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzoate (CID 59416999) is methyl 4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzoate?
The canonical SMILES for methyl 4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzoate is COC(=O)c1ccc(/C=C/C#Cc2ccc(CN3CCOCC3)cc2)cc1.
What is the InChIKey of methyl 4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzoate?
The InChIKey is ABTZMLYOCPOOSE-HWKANZROSA-N. The full InChI is InChI=1S/C23H23NO3/c1-26-23(25)22-12-10-20(11-13-22)5-3-2-4-19-6-8-21(9-7-19)18-24-14-16-27-17-15-24/h3,5-13H,14-18H2,1H3/b5-3+.
What are the key properties of methyl 4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzoate?
methyl 4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzoate has a molecular weight of 361.44 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzoate is sourced from PubChem (CID 59416999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).