ethyl 2-[4-[(2-fluorophenyl)methyl]-2-(4-methylcyclohexyl)imino-5-oxofuran-3-yl]acetate

C22H26FNO4 — CID 166163601

IUPACethyl 2-[4-[(2-fluorophenyl)methyl]-2-(4-methylcyclohexyl)imino-5-oxofuran-3-yl]acetate
SMILESCCOC(=O)CC1=C(Cc2ccccc2F)C(=O)O/C1=N\C1CCC(C)CC1
InChIInChI=1S/C22H26FNO4/c1-3-27-20(25)13-17-18(12-15-6-4-5-7-19(15)23)22(26)28-21(17)24-16-10-8-14(2)9-11-16/h4-7,14,16H,3,8-13H2,1-2H3/b24-21-
InChIKeyHAJPBWBGBYITAI-FLFQWRMESA-N
MW387.45 g/mol
LogP4.15
Rot. Bonds6

About ethyl 2-[4-[(2-fluorophenyl)methyl]-2-(4-methylcyclohexyl)imino-5-oxofuran-3-yl]acetate

ethyl 2-[4-[(2-fluorophenyl)methyl]-2-(4-methylcyclohexyl)imino-5-oxofuran-3-yl]acetate (PubChem CID 166163601) has the molecular formula C22H26FNO4 and a molecular weight of 387.45 g/mol. Its IUPAC name is ethyl 2-[4-[(2-fluorophenyl)methyl]-2-(4-methylcyclohexyl)imino-5-oxofuran-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(2-fluorophenyl)methyl]-2-(4-methylcyclohexyl)imino-5-oxofuran-3-yl]acetate
PubChem CID166163601
Molecular FormulaC22H26FNO4
Molecular Weight387.45 g/mol
Exact Mass387.18
IUPAC Nameethyl 2-[4-[(2-fluorophenyl)methyl]-2-(4-methylcyclohexyl)imino-5-oxofuran-3-yl]acetate
SMILESCCOC(=O)CC1=C(Cc2ccccc2F)C(=O)O/C1=N\C1CCC(C)CC1
InChIInChI=1S/C22H26FNO4/c1-3-27-20(25)13-17-18(12-15-6-4-5-7-19(15)23)22(26)28-21(17)24-16-10-8-14(2)9-11-16/h4-7,14,16H,3,8-13H2,1-2H3/b24-21-
InChIKeyHAJPBWBGBYITAI-FLFQWRMESA-N
XLogP4.15
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-(anthracen-9-ylmethyl)-2-(4-methylcyclohexyl)imino-5-oxofuran-3-yl]acetate
CID 166163595
ethyl 2-[4-benzyl-2-[6-[[4-benzyl-3-(2-ethoxy-2-oxoethyl)-5-oxofuran-2-ylidene]amino]hexylimino]-5-oxofuran-3-yl]acetate
CID 166163586
ethyl 3-[(2-fluorophenyl)methoxy]propanoate
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ethyl (E)-4-(2-fluorophenyl)but-2-enoate
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ethyl 3-[(2-fluorophenyl)methylamino]propanoate;hydrochloride
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ethyl 2-[(2-fluorophenyl)methylcarbamoylamino]acetate
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2-[(2-fluorophenyl)methylsulfanyl]-N-(4-methylcyclohexyl)acetamide
CID 134017008
1,2-difluorobenzene;ethyl cyclopropanecarboxylate
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ethyl 2-(2-ethylphenyl)acetate
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ethyl 2-[2-(2-fluorophenyl)ethylcarbamoylamino]acetate
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2-[(2-fluorophenyl)methylamino]-1-(4-methylpiperidin-1-yl)ethanone
CID 108993727
ethyl 2-[[cyclohexyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]acetate
CID 4184898

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(2-fluorophenyl)methyl]-2-(4-methylcyclohexyl)imino-5-oxofuran-3-yl]acetate?
The IUPAC name of ethyl 2-[4-[(2-fluorophenyl)methyl]-2-(4-methylcyclohexyl)imino-5-oxofuran-3-yl]acetate (CID 166163601) is ethyl 2-[4-[(2-fluorophenyl)methyl]-2-(4-methylcyclohexyl)imino-5-oxofuran-3-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[(2-fluorophenyl)methyl]-2-(4-methylcyclohexyl)imino-5-oxofuran-3-yl]acetate?
The canonical SMILES for ethyl 2-[4-[(2-fluorophenyl)methyl]-2-(4-methylcyclohexyl)imino-5-oxofuran-3-yl]acetate is CCOC(=O)CC1=C(Cc2ccccc2F)C(=O)O/C1=N\C1CCC(C)CC1.
What is the InChIKey of ethyl 2-[4-[(2-fluorophenyl)methyl]-2-(4-methylcyclohexyl)imino-5-oxofuran-3-yl]acetate?
The InChIKey is HAJPBWBGBYITAI-FLFQWRMESA-N. The full InChI is InChI=1S/C22H26FNO4/c1-3-27-20(25)13-17-18(12-15-6-4-5-7-19(15)23)22(26)28-21(17)24-16-10-8-14(2)9-11-16/h4-7,14,16H,3,8-13H2,1-2H3/b24-21-.
What are the key properties of ethyl 2-[4-[(2-fluorophenyl)methyl]-2-(4-methylcyclohexyl)imino-5-oxofuran-3-yl]acetate?
ethyl 2-[4-[(2-fluorophenyl)methyl]-2-(4-methylcyclohexyl)imino-5-oxofuran-3-yl]acetate has a molecular weight of 387.45 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(2-fluorophenyl)methyl]-2-(4-methylcyclohexyl)imino-5-oxofuran-3-yl]acetate is sourced from PubChem (CID 166163601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).