[(Z)-2-chloro-4-(diethylamino)but-2-enyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate

C22H32ClNO3 — CID 169445197

IUPAC[(Z)-2-chloro-4-(diethylamino)but-2-enyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
SMILESCCN(CC)C/C=C(\Cl)COC(=O)C(O)(c1ccccc1)C1CCCCC1
InChIInChI=1S/C22H32ClNO3/c1-3-24(4-2)16-15-20(23)17-27-21(25)22(26,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5,7-8,11-12,15,19,26H,3-4,6,9-10,13-14,16-17H2,1-2H3/b20-15-
InChIKeyKRGMKEHZOIAINB-HKWRFOASSA-N
MW393.96 g/mol
LogP4.46
Rot. Bonds9

About [(Z)-2-chloro-4-(diethylamino)but-2-enyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate

[(Z)-2-chloro-4-(diethylamino)but-2-enyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate (PubChem CID 169445197) has the molecular formula C22H32ClNO3 and a molecular weight of 393.96 g/mol. Its IUPAC name is [(Z)-2-chloro-4-(diethylamino)but-2-enyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name[(Z)-2-chloro-4-(diethylamino)but-2-enyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
PubChem CID169445197
Molecular FormulaC22H32ClNO3
Molecular Weight393.96 g/mol
Exact Mass393.21
IUPAC Name[(Z)-2-chloro-4-(diethylamino)but-2-enyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
SMILESCCN(CC)C/C=C(\Cl)COC(=O)C(O)(c1ccccc1)C1CCCCC1
InChIInChI=1S/C22H32ClNO3/c1-3-24(4-2)16-15-20(23)17-27-21(25)22(26,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5,7-8,11-12,15,19,26H,3-4,6,9-10,13-14,16-17H2,1-2H3/b20-15-
InChIKeyKRGMKEHZOIAINB-HKWRFOASSA-N
XLogP4.46
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.96
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 4634
azane;4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 69112346
4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate;ethanol
CID 22348527
4-(dimethylamino)but-2-ynyl (2S)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 15516893
2-hydroxyethyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 70868092
[5-(diethylamino)-2-methylpent-3-yn-2-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate;hydrate;hydrochloride
CID 636417
4-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxybut-2-ynyl-[4-(diethylamino)but-2-ynyl]-diethylazanium
CID 129318350
but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 20689589
[(1S,5R)-3-(3-methylbut-2-enyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 16718162
3-[(2R)-2-cyclohexyl-2-hydroxy-2-phenylacetyl]oxypropyl-triethylazanium
CID 7377908
3-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxypropyl-diethyl-methylazanium
CID 3096350
methyl (2R)-2-cyclobutyl-2-hydroxy-2-phenylacetate
CID 14710070

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-chloro-4-(diethylamino)but-2-enyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The IUPAC name of [(Z)-2-chloro-4-(diethylamino)but-2-enyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate (CID 169445197) is [(Z)-2-chloro-4-(diethylamino)but-2-enyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate.
What is the SMILES notation for [(Z)-2-chloro-4-(diethylamino)but-2-enyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The canonical SMILES for [(Z)-2-chloro-4-(diethylamino)but-2-enyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate is CCN(CC)C/C=C(\Cl)COC(=O)C(O)(c1ccccc1)C1CCCCC1.
What is the InChIKey of [(Z)-2-chloro-4-(diethylamino)but-2-enyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The InChIKey is KRGMKEHZOIAINB-HKWRFOASSA-N. The full InChI is InChI=1S/C22H32ClNO3/c1-3-24(4-2)16-15-20(23)17-27-21(25)22(26,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5,7-8,11-12,15,19,26H,3-4,6,9-10,13-14,16-17H2,1-2H3/b20-15-.
What are the key properties of [(Z)-2-chloro-4-(diethylamino)but-2-enyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate?
[(Z)-2-chloro-4-(diethylamino)but-2-enyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate has a molecular weight of 393.96 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-chloro-4-(diethylamino)but-2-enyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 169445197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).