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

C22H21NO3 — CID 59417436

IUPAC4-[(Z)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoic acid
SMILESO=C(O)c1ccc(C#C/C=C\c2ccc(CN3CCOCC3)cc2)cc1
InChIInChI=1S/C22H21NO3/c24-22(25)21-11-9-19(10-12-21)4-2-1-3-18-5-7-20(8-6-18)17-23-13-15-26-16-14-23/h1,3,5-12H,13-17H2,(H,24,25)/b3-1-
InChIKeyGIGNGLHYHAMDNQ-IWQZZHSRSA-N
MW347.41 g/mol
LogP3.28
Rot. Bonds4

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

4-[(Z)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoic acid (PubChem CID 59417436) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is 4-[(Z)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoic acid
PubChem CID59417436
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Name4-[(Z)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoic acid
SMILESO=C(O)c1ccc(C#C/C=C\c2ccc(CN3CCOCC3)cc2)cc1
InChIInChI=1S/C22H21NO3/c24-22(25)21-11-9-19(10-12-21)4-2-1-3-18-5-7-20(8-6-18)17-23-13-15-26-16-14-23/h1,3,5-12H,13-17H2,(H,24,25)/b3-1-
InChIKeyGIGNGLHYHAMDNQ-IWQZZHSRSA-N
XLogP3.28
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.28
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

methyl 4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzoate
CID 59416999
4-[2-fluoro-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzoic acid
CID 86643765
N-[(1S)-1-cyclopropyl-2-(hydroxyamino)-2-oxoethyl]-4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzamide
CID 59417218
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
(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
methyl (2S)-3-(methylamino)-2-[[4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]propanoate
CID 59416986
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
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
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
4-[[4-[(E)-2-iodoethenyl]phenyl]methyl]morpholine
CID 59417267
ethyl 4-[(Z)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzoate
CID 89048082
4-[4-(morpholin-4-ylmethyl)benzoyl]benzonitrile
CID 24724224

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoic acid?
The IUPAC name of 4-[(Z)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoic acid (CID 59417436) is 4-[(Z)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoic acid?
The canonical SMILES for 4-[(Z)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoic acid is O=C(O)c1ccc(C#C/C=C\c2ccc(CN3CCOCC3)cc2)cc1.
What is the InChIKey of 4-[(Z)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoic acid?
The InChIKey is GIGNGLHYHAMDNQ-IWQZZHSRSA-N. The full InChI is InChI=1S/C22H21NO3/c24-22(25)21-11-9-19(10-12-21)4-2-1-3-18-5-7-20(8-6-18)17-23-13-15-26-16-14-23/h1,3,5-12H,13-17H2,(H,24,25)/b3-1-.
What are the key properties of 4-[(Z)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoic acid?
4-[(Z)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoic acid has a molecular weight of 347.41 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoic acid is sourced from PubChem (CID 59417436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).