2-morpholin-4-ylethyl 3-(1-cyclohexyloxypropoxy)-4-(trifluoromethyl)benzoate

C23H32F3NO5 — CID 171607776

IUPAC2-morpholin-4-ylethyl 3-(1-cyclohexyloxypropoxy)-4-(trifluoromethyl)benzoate
SMILESCCC(Oc1cc(C(=O)OCCN2CCOCC2)ccc1C(F)(F)F)OC1CCCCC1
InChIInChI=1S/C23H32F3NO5/c1-2-21(31-18-6-4-3-5-7-18)32-20-16-17(8-9-19(20)23(24,25)26)22(28)30-15-12-27-10-13-29-14-11-27/h8-9,16,18,21H,2-7,10-15H2,1H3
InChIKeyBNUHULDSMUIDKN-UHFFFAOYSA-N
MW459.51 g/mol
LogP4.66
Rot. Bonds9

About 2-morpholin-4-ylethyl 3-(1-cyclohexyloxypropoxy)-4-(trifluoromethyl)benzoate

2-morpholin-4-ylethyl 3-(1-cyclohexyloxypropoxy)-4-(trifluoromethyl)benzoate (PubChem CID 171607776) has the molecular formula C23H32F3NO5 and a molecular weight of 459.51 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 3-(1-cyclohexyloxypropoxy)-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl 3-(1-cyclohexyloxypropoxy)-4-(trifluoromethyl)benzoate
PubChem CID171607776
Molecular FormulaC23H32F3NO5
Molecular Weight459.51 g/mol
Exact Mass459.22
IUPAC Name2-morpholin-4-ylethyl 3-(1-cyclohexyloxypropoxy)-4-(trifluoromethyl)benzoate
SMILESCCC(Oc1cc(C(=O)OCCN2CCOCC2)ccc1C(F)(F)F)OC1CCCCC1
InChIInChI=1S/C23H32F3NO5/c1-2-21(31-18-6-4-3-5-7-18)32-20-16-17(8-9-19(20)23(24,25)26)22(28)30-15-12-27-10-13-29-14-11-27/h8-9,16,18,21H,2-7,10-15H2,1H3
InChIKeyBNUHULDSMUIDKN-UHFFFAOYSA-N
XLogP4.66
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

CID 2908777
CID 2908777
Ethyl 3-(2-morpholin-4-yl-2-oxoethoxy)-2-oxochromene-7-carboxylate
CID 171346580
2-(Diethylamino)ethyl 3-butoxybenzoate
CID 91051191
2-Morpholin-4-ylethyl 3-methoxybenzoate
CID 681921
1-[(2R,4R,5S)-5-[[3-ethoxy-4-(trifluoromethyl)phenyl]methoxy]-2-ethyl-1,3-dioxan-4-yl]ethyl benzoate
CID 18600407
1-[(2R,4R,5S)-5-[[3-ethoxy-4-(trifluoromethyl)phenyl]methoxy]-2-hexyl-1,3-dioxan-4-yl]ethyl benzoate
CID 18600408
2-(Diethylamino)ethyl 2,5-bis(2,2,2-trifluoroethoxy)benzoate
CID 21493174
Ethyl 4-fluoro-3-(3-morpholin-4-ylpropoxy)benzoate
CID 59198202
Methyl 2-(2-dimethylaminoethoxy)-4'-fluoro-1,1'-biphenyl-4-carboxylate
CID 69037624
4-(3-Fluoro-2-methylphenyl)-3-(2-morpholin-4-ylethoxy)benzoic acid
CID 91356494
Methyl 3-(1-fluoroethenyl)-5-(2-morpholin-4-ylethoxy)benzoate
CID 117924998
Methyl 3-(2-morpholin-4-ylethoxy)-5-(trifluoromethyl)benzoate
CID 117951641

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl 3-(1-cyclohexyloxypropoxy)-4-(trifluoromethyl)benzoate?
The IUPAC name of 2-morpholin-4-ylethyl 3-(1-cyclohexyloxypropoxy)-4-(trifluoromethyl)benzoate (CID 171607776) is 2-morpholin-4-ylethyl 3-(1-cyclohexyloxypropoxy)-4-(trifluoromethyl)benzoate.
What is the SMILES notation for 2-morpholin-4-ylethyl 3-(1-cyclohexyloxypropoxy)-4-(trifluoromethyl)benzoate?
The canonical SMILES for 2-morpholin-4-ylethyl 3-(1-cyclohexyloxypropoxy)-4-(trifluoromethyl)benzoate is CCC(Oc1cc(C(=O)OCCN2CCOCC2)ccc1C(F)(F)F)OC1CCCCC1.
What is the InChIKey of 2-morpholin-4-ylethyl 3-(1-cyclohexyloxypropoxy)-4-(trifluoromethyl)benzoate?
The InChIKey is BNUHULDSMUIDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F3NO5/c1-2-21(31-18-6-4-3-5-7-18)32-20-16-17(8-9-19(20)23(24,25)26)22(28)30-15-12-27-10-13-29-14-11-27/h8-9,16,18,21H,2-7,10-15H2,1H3.
What are the key properties of 2-morpholin-4-ylethyl 3-(1-cyclohexyloxypropoxy)-4-(trifluoromethyl)benzoate?
2-morpholin-4-ylethyl 3-(1-cyclohexyloxypropoxy)-4-(trifluoromethyl)benzoate has a molecular weight of 459.51 g/mol, XLogP of 4.66, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl 3-(1-cyclohexyloxypropoxy)-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 171607776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).