2-morpholin-4-ylethyl 4-fluoro-3-(1-prop-1-ynylcyclohexyl)oxybenzoate

C22H28FNO4 — CID 171607800

IUPAC2-morpholin-4-ylethyl 4-fluoro-3-(1-prop-1-ynylcyclohexyl)oxybenzoate
SMILESCC#CC1(Oc2cc(C(=O)OCCN3CCOCC3)ccc2F)CCCCC1
InChIInChI=1S/C22H28FNO4/c1-2-8-22(9-4-3-5-10-22)28-20-17-18(6-7-19(20)23)21(25)27-16-13-24-11-14-26-15-12-24/h6-7,17H,3-5,9-16H2,1H3
InChIKeySHPDCARAWUBMMU-UHFFFAOYSA-N
MW389.47 g/mol
LogP3.42
Rot. Bonds6

About 2-morpholin-4-ylethyl 4-fluoro-3-(1-prop-1-ynylcyclohexyl)oxybenzoate

2-morpholin-4-ylethyl 4-fluoro-3-(1-prop-1-ynylcyclohexyl)oxybenzoate (PubChem CID 171607800) has the molecular formula C22H28FNO4 and a molecular weight of 389.47 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 4-fluoro-3-(1-prop-1-ynylcyclohexyl)oxybenzoate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl 4-fluoro-3-(1-prop-1-ynylcyclohexyl)oxybenzoate
PubChem CID171607800
Molecular FormulaC22H28FNO4
Molecular Weight389.47 g/mol
Exact Mass389.20
IUPAC Name2-morpholin-4-ylethyl 4-fluoro-3-(1-prop-1-ynylcyclohexyl)oxybenzoate
SMILESCC#CC1(Oc2cc(C(=O)OCCN3CCOCC3)ccc2F)CCCCC1
InChIInChI=1S/C22H28FNO4/c1-2-8-22(9-4-3-5-10-22)28-20-17-18(6-7-19(20)23)21(25)27-16-13-24-11-14-26-15-12-24/h6-7,17H,3-5,9-16H2,1H3
InChIKeySHPDCARAWUBMMU-UHFFFAOYSA-N
XLogP3.42
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-morpholin-4-ylethyl 4-fluoro-3-(1-prop-1-ynylcyclohexyl)oxybenzoate with MolForge

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Related Compounds

2-(Diethylamino)ethyl 3-methoxybenzoate hydrochloride
CID 2912849
(1-Methylpiperidin-3-yl) 3-methoxybenzoate;hydrochloride
CID 6603181
Pribecaine
CID 3050427
4-(Benzoyloxy)phenyl 4-morpholinecarboxylate
CID 975181
CID 2908777
CID 2908777
3-Methoxy-benzoic acid 2-piperidin-1-yl-ethyl ester
CID 9549602
(E)-3-(2-methoxyphenyl)-1-[3-(3-morpholin-4-ylpropoxy)phenyl]prop-2-en-1-one;hydrochloride
CID 155550838
(E)-1-[3-(3-morpholin-4-ylpropoxy)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one;hydrochloride
CID 155564896
2-(Tert-butyl(methyl)amino)ethyl 3-methoxybenzoate hydrochloride
CID 6603017
1-Propanone, 3-(4-morpholinyl)-1-(3-(phenylmethoxy)phenyl)-, hydrochloride
CID 3039848
Propiophenone, 3'-hydroxy-3-morpholino-, benzoate (ester), hydrochloride
CID 3042064
1-Methylpiperidin-4-yl 3-methoxybenzoate
CID 931349

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl 4-fluoro-3-(1-prop-1-ynylcyclohexyl)oxybenzoate?
The IUPAC name of 2-morpholin-4-ylethyl 4-fluoro-3-(1-prop-1-ynylcyclohexyl)oxybenzoate (CID 171607800) is 2-morpholin-4-ylethyl 4-fluoro-3-(1-prop-1-ynylcyclohexyl)oxybenzoate.
What is the SMILES notation for 2-morpholin-4-ylethyl 4-fluoro-3-(1-prop-1-ynylcyclohexyl)oxybenzoate?
The canonical SMILES for 2-morpholin-4-ylethyl 4-fluoro-3-(1-prop-1-ynylcyclohexyl)oxybenzoate is CC#CC1(Oc2cc(C(=O)OCCN3CCOCC3)ccc2F)CCCCC1.
What is the InChIKey of 2-morpholin-4-ylethyl 4-fluoro-3-(1-prop-1-ynylcyclohexyl)oxybenzoate?
The InChIKey is SHPDCARAWUBMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FNO4/c1-2-8-22(9-4-3-5-10-22)28-20-17-18(6-7-19(20)23)21(25)27-16-13-24-11-14-26-15-12-24/h6-7,17H,3-5,9-16H2,1H3.
What are the key properties of 2-morpholin-4-ylethyl 4-fluoro-3-(1-prop-1-ynylcyclohexyl)oxybenzoate?
2-morpholin-4-ylethyl 4-fluoro-3-(1-prop-1-ynylcyclohexyl)oxybenzoate has a molecular weight of 389.47 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl 4-fluoro-3-(1-prop-1-ynylcyclohexyl)oxybenzoate is sourced from PubChem (CID 171607800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).