4-[2-fluoro-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzoic acid

C22H20FNO3 — CID 86643765

IUPAC4-[2-fluoro-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzoic acid
SMILESO=C(O)c1ccc(C=C(F)C#Cc2ccc(CN3CCOCC3)cc2)cc1
InChIInChI=1S/C22H20FNO3/c23-21(15-18-5-8-20(9-6-18)22(25)26)10-7-17-1-3-19(4-2-17)16-24-11-13-27-14-12-24/h1-6,8-9,15H,11-14,16H2,(H,25,26)
InChIKeyAMDYIMGMORRTOL-UHFFFAOYSA-N
MW365.40 g/mol
LogP3.58
Rot. Bonds4

About 4-[2-fluoro-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzoic acid

4-[2-fluoro-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzoic acid (PubChem CID 86643765) has the molecular formula C22H20FNO3 and a molecular weight of 365.40 g/mol. Its IUPAC name is 4-[2-fluoro-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzoic acid.

Molecular Properties

Compound Name4-[2-fluoro-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzoic acid
PubChem CID86643765
Molecular FormulaC22H20FNO3
Molecular Weight365.40 g/mol
Exact Mass365.14
IUPAC Name4-[2-fluoro-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzoic acid
SMILESO=C(O)c1ccc(C=C(F)C#Cc2ccc(CN3CCOCC3)cc2)cc1
InChIInChI=1S/C22H20FNO3/c23-21(15-18-5-8-20(9-6-18)22(25)26)10-7-17-1-3-19(4-2-17)16-24-11-13-27-14-12-24/h1-6,8-9,15H,11-14,16H2,(H,25,26)
InChIKeyAMDYIMGMORRTOL-UHFFFAOYSA-N
XLogP3.58
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-fluoro-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzonitrile
CID 86643766
4-[(Z)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoic acid
CID 59417436
4-[(Z)-3-fluoro-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59417031
4-[[4-[(Z)-2-bromo-2-fluoroethenyl]phenyl]methyl]morpholine
CID 87465392
methyl 4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzoate
CID 59416999
4-[4-(morpholin-4-ylmethyl)benzoyl]benzonitrile
CID 24724224
CID 59303659
CID 59303659
4-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]morpholine
CID 123803734
2-methyl-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyridine-4-carboxylic acid
CID 91341400
5-[2-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyridine-3-carboxylic acid
CID 68760008
4-(morpholin-4-ylmethyl)-N-[(Z)-[4-[(Z)-[[4-(morpholin-4-ylmethyl)benzoyl]hydrazinylidene]methyl]phenyl]methylideneamino]benzamide
CID 98123916
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

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzoic acid?
The IUPAC name of 4-[2-fluoro-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzoic acid (CID 86643765) is 4-[2-fluoro-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzoic acid.
What is the SMILES notation for 4-[2-fluoro-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzoic acid?
The canonical SMILES for 4-[2-fluoro-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzoic acid is O=C(O)c1ccc(C=C(F)C#Cc2ccc(CN3CCOCC3)cc2)cc1.
What is the InChIKey of 4-[2-fluoro-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzoic acid?
The InChIKey is AMDYIMGMORRTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO3/c23-21(15-18-5-8-20(9-6-18)22(25)26)10-7-17-1-3-19(4-2-17)16-24-11-13-27-14-12-24/h1-6,8-9,15H,11-14,16H2,(H,25,26).
What are the key properties of 4-[2-fluoro-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzoic acid?
4-[2-fluoro-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzoic acid has a molecular weight of 365.40 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzoic acid is sourced from PubChem (CID 86643765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).