[2-[2-[(3-ethynylphenoxy)methyl]morpholine-4-carbonyl]cyclohexyl]-(4-fluorophenyl)methanone

C27H28FNO4 — CID 4679304

IUPAC[2-[2-[(3-ethynylphenoxy)methyl]morpholine-4-carbonyl]cyclohexyl]-(4-fluorophenyl)methanone
SMILESC#Cc1cccc(OCC2CN(C(=O)C3CCCCC3C(=O)c3ccc(F)cc3)CCO2)c1
InChIInChI=1S/C27H28FNO4/c1-2-19-6-5-7-22(16-19)33-18-23-17-29(14-15-32-23)27(31)25-9-4-3-8-24(25)26(30)20-10-12-21(28)13-11-20/h1,5-7,10-13,16,23-25H,3-4,8-9,14-15,17-18H2
InChIKeyHCTKFSXXCOWBCR-UHFFFAOYSA-N
MW449.52 g/mol
LogP4.10
Rot. Bonds6

About [2-[2-[(3-ethynylphenoxy)methyl]morpholine-4-carbonyl]cyclohexyl]-(4-fluorophenyl)methanone

[2-[2-[(3-ethynylphenoxy)methyl]morpholine-4-carbonyl]cyclohexyl]-(4-fluorophenyl)methanone (PubChem CID 4679304) has the molecular formula C27H28FNO4 and a molecular weight of 449.52 g/mol. Its IUPAC name is [2-[2-[(3-ethynylphenoxy)methyl]morpholine-4-carbonyl]cyclohexyl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[2-[2-[(3-ethynylphenoxy)methyl]morpholine-4-carbonyl]cyclohexyl]-(4-fluorophenyl)methanone
PubChem CID4679304
Molecular FormulaC27H28FNO4
Molecular Weight449.52 g/mol
Exact Mass449.20
IUPAC Name[2-[2-[(3-ethynylphenoxy)methyl]morpholine-4-carbonyl]cyclohexyl]-(4-fluorophenyl)methanone
SMILESC#Cc1cccc(OCC2CN(C(=O)C3CCCCC3C(=O)c3ccc(F)cc3)CCO2)c1
InChIInChI=1S/C27H28FNO4/c1-2-19-6-5-7-22(16-19)33-18-23-17-29(14-15-32-23)27(31)25-9-4-3-8-24(25)26(30)20-10-12-21(28)13-11-20/h1,5-7,10-13,16,23-25H,3-4,8-9,14-15,17-18H2
InChIKeyHCTKFSXXCOWBCR-UHFFFAOYSA-N
XLogP4.10
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-[(5-chloro-3-pyridinyl)oxymethyl]morpholine-4-carbonyl]cyclohexyl]-(4-fluorophenyl)methanone
CID 3871142
[2-[(3-ethynylphenoxy)methyl]morpholin-4-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone
CID 74227620
(4-fluorophenyl)-[2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]methanone
CID 71955614
2-[(3-ethynylphenoxy)methyl]-N-(2-phenylethyl)morpholine-4-carboxamide
CID 3667814
[2-[(4-fluorophenoxy)methyl]morpholin-4-yl]-phenylmethanone
CID 46041108
(4-chlorophenyl)-[(2S)-2-[(3-fluorophenoxy)methyl]morpholin-4-yl]methanone
CID 93336807
1-[2-[(3-ethynylphenoxy)methyl]morpholin-4-yl]-2-thiophen-3-ylethanone
CID 3800706
[2-[(3,4-difluorophenoxy)methyl]morpholin-4-yl]-(4-fluorophenyl)methanone
CID 42849205
(3-fluorophenyl)-[(2R)-2-(phenoxymethyl)morpholin-4-yl]methanone
CID 93327921
[2-(4-fluorophenyl)morpholin-4-yl]-[3-(oxolan-2-ylmethoxy)phenyl]methanone
CID 46420143
2-(2,6-difluorophenyl)-1-[(2S)-2-[(4-fluorophenoxy)methyl]morpholin-4-yl]ethanone
CID 92757982
2-(2,6-difluorophenyl)-1-[2-[(4-fluorophenoxy)methyl]morpholin-4-yl]ethanone
CID 46100170

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(3-ethynylphenoxy)methyl]morpholine-4-carbonyl]cyclohexyl]-(4-fluorophenyl)methanone?
The IUPAC name of [2-[2-[(3-ethynylphenoxy)methyl]morpholine-4-carbonyl]cyclohexyl]-(4-fluorophenyl)methanone (CID 4679304) is [2-[2-[(3-ethynylphenoxy)methyl]morpholine-4-carbonyl]cyclohexyl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [2-[2-[(3-ethynylphenoxy)methyl]morpholine-4-carbonyl]cyclohexyl]-(4-fluorophenyl)methanone?
The canonical SMILES for [2-[2-[(3-ethynylphenoxy)methyl]morpholine-4-carbonyl]cyclohexyl]-(4-fluorophenyl)methanone is C#Cc1cccc(OCC2CN(C(=O)C3CCCCC3C(=O)c3ccc(F)cc3)CCO2)c1.
What is the InChIKey of [2-[2-[(3-ethynylphenoxy)methyl]morpholine-4-carbonyl]cyclohexyl]-(4-fluorophenyl)methanone?
The InChIKey is HCTKFSXXCOWBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FNO4/c1-2-19-6-5-7-22(16-19)33-18-23-17-29(14-15-32-23)27(31)25-9-4-3-8-24(25)26(30)20-10-12-21(28)13-11-20/h1,5-7,10-13,16,23-25H,3-4,8-9,14-15,17-18H2.
What are the key properties of [2-[2-[(3-ethynylphenoxy)methyl]morpholine-4-carbonyl]cyclohexyl]-(4-fluorophenyl)methanone?
[2-[2-[(3-ethynylphenoxy)methyl]morpholine-4-carbonyl]cyclohexyl]-(4-fluorophenyl)methanone has a molecular weight of 449.52 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(3-ethynylphenoxy)methyl]morpholine-4-carbonyl]cyclohexyl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 4679304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).