methyl 4-[2-[2-fluoro-3-[2-[3-(2-methylpropyl)-5-oxomorpholin-3-yl]propyl]cyclohexa-2,4-dien-1-yl]phenyl]butanoate

C28H38FNO4 — CID 170605653

IUPACmethyl 4-[2-[2-fluoro-3-[2-[3-(2-methylpropyl)-5-oxomorpholin-3-yl]propyl]cyclohexa-2,4-dien-1-yl]phenyl]butanoate
SMILESCOC(=O)CCCc1ccccc1C1CC=CC(CC(C)C2(CC(C)C)COCC(=O)N2)=C1F
InChIInChI=1S/C28H38FNO4/c1-19(2)16-28(18-34-17-25(31)30-28)20(3)15-22-11-7-13-24(27(22)29)23-12-6-5-9-21(23)10-8-14-26(32)33-4/h5-7,9,11-12,19-20,24H,8,10,13-18H2,1-4H3,(H,30,31)
InChIKeyOSASSTAYHOHIAU-UHFFFAOYSA-N
MW471.61 g/mol
LogP5.41
Rot. Bonds10

About methyl 4-[2-[2-fluoro-3-[2-[3-(2-methylpropyl)-5-oxomorpholin-3-yl]propyl]cyclohexa-2,4-dien-1-yl]phenyl]butanoate

methyl 4-[2-[2-fluoro-3-[2-[3-(2-methylpropyl)-5-oxomorpholin-3-yl]propyl]cyclohexa-2,4-dien-1-yl]phenyl]butanoate (PubChem CID 170605653) has the molecular formula C28H38FNO4 and a molecular weight of 471.61 g/mol. Its IUPAC name is methyl 4-[2-[2-fluoro-3-[2-[3-(2-methylpropyl)-5-oxomorpholin-3-yl]propyl]cyclohexa-2,4-dien-1-yl]phenyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-[2-fluoro-3-[2-[3-(2-methylpropyl)-5-oxomorpholin-3-yl]propyl]cyclohexa-2,4-dien-1-yl]phenyl]butanoate
PubChem CID170605653
Molecular FormulaC28H38FNO4
Molecular Weight471.61 g/mol
Exact Mass471.28
IUPAC Namemethyl 4-[2-[2-fluoro-3-[2-[3-(2-methylpropyl)-5-oxomorpholin-3-yl]propyl]cyclohexa-2,4-dien-1-yl]phenyl]butanoate
SMILESCOC(=O)CCCc1ccccc1C1CC=CC(CC(C)C2(CC(C)C)COCC(=O)N2)=C1F
InChIInChI=1S/C28H38FNO4/c1-19(2)16-28(18-34-17-25(31)30-28)20(3)15-22-11-7-13-24(27(22)29)23-12-6-5-9-21(23)10-8-14-26(32)33-4/h5-7,9,11-12,19-20,24H,8,10,13-18H2,1-4H3,(H,30,31)
InChIKeyOSASSTAYHOHIAU-UHFFFAOYSA-N
XLogP5.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.61
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[2-[2-fluoro-3-[2-[3-(2-methylpropyl)-5-oxomorpholin-3-yl]propyl]cyclohexa-2,4-dien-1-yl]phenyl]butanoate with MolForge

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Related Compounds

2-(Tert-butylamino)-2-oxoethyl 2-phenylbutanoate
CID 71820783
[1-(Tert-butylamino)-3-methyl-1-oxobutan-2-yl] 6-phenylhexanoate
CID 171342570
Ethyl 2-acetamido-4-(4-fluorophenyl)-2-methylbutanoate
CID 176425552
Ethyl 1-[2-[2-ethyl-5-(4-fluorophenyl)phenyl]propanoylamino]cyclohexane-1-carboxylate
CID 67385121
2-[[6-(2-ethoxy-3-morpholin-4-yl-3-oxopropyl)-6-fluoro-3-phenylcyclohexa-2,4-dien-1-yl]methyl]-N-methyloctanamide
CID 69721896
(13'R,15'S)-24'-fluoro-15'-methylspiro[morpholine-5,17'-tetracyclo[18.3.1.02,7.013,18]tetracosa-1(23),2,4,6,20(24),21-hexaene]-3,12'-dione
CID 174263296
Diethyl acetamido[(2-methylphenyl)methyl]propanedioate
CID 227956
6-Acetylamino-6,7-dihydro-5H-dibenzo[a,c]cycloheptene-6-carboxylic acid ethyl ester
CID 5232710
[1-(Tert-butylamino)-1-oxo-4-phenylbutan-2-yl] acetate
CID 53253590
Ethyl 2-acetamido-4-methyl-2-(2-phenylethyl)pentanoate
CID 146168911
Ethyl 2-acetamido-2-cyclohexyl-4-phenylbutanoate
CID 146168912
Ethyl 2-acetamido-2-[(2-phenylphenyl)methyl]butanoate
CID 146168968

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-fluoro-3-[2-[3-(2-methylpropyl)-5-oxomorpholin-3-yl]propyl]cyclohexa-2,4-dien-1-yl]phenyl]butanoate?
The IUPAC name of methyl 4-[2-[2-fluoro-3-[2-[3-(2-methylpropyl)-5-oxomorpholin-3-yl]propyl]cyclohexa-2,4-dien-1-yl]phenyl]butanoate (CID 170605653) is methyl 4-[2-[2-fluoro-3-[2-[3-(2-methylpropyl)-5-oxomorpholin-3-yl]propyl]cyclohexa-2,4-dien-1-yl]phenyl]butanoate.
What is the SMILES notation for methyl 4-[2-[2-fluoro-3-[2-[3-(2-methylpropyl)-5-oxomorpholin-3-yl]propyl]cyclohexa-2,4-dien-1-yl]phenyl]butanoate?
The canonical SMILES for methyl 4-[2-[2-fluoro-3-[2-[3-(2-methylpropyl)-5-oxomorpholin-3-yl]propyl]cyclohexa-2,4-dien-1-yl]phenyl]butanoate is COC(=O)CCCc1ccccc1C1CC=CC(CC(C)C2(CC(C)C)COCC(=O)N2)=C1F.
What is the InChIKey of methyl 4-[2-[2-fluoro-3-[2-[3-(2-methylpropyl)-5-oxomorpholin-3-yl]propyl]cyclohexa-2,4-dien-1-yl]phenyl]butanoate?
The InChIKey is OSASSTAYHOHIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FNO4/c1-19(2)16-28(18-34-17-25(31)30-28)20(3)15-22-11-7-13-24(27(22)29)23-12-6-5-9-21(23)10-8-14-26(32)33-4/h5-7,9,11-12,19-20,24H,8,10,13-18H2,1-4H3,(H,30,31).
What are the key properties of methyl 4-[2-[2-fluoro-3-[2-[3-(2-methylpropyl)-5-oxomorpholin-3-yl]propyl]cyclohexa-2,4-dien-1-yl]phenyl]butanoate?
methyl 4-[2-[2-fluoro-3-[2-[3-(2-methylpropyl)-5-oxomorpholin-3-yl]propyl]cyclohexa-2,4-dien-1-yl]phenyl]butanoate has a molecular weight of 471.61 g/mol, XLogP of 5.41, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-fluoro-3-[2-[3-(2-methylpropyl)-5-oxomorpholin-3-yl]propyl]cyclohexa-2,4-dien-1-yl]phenyl]butanoate is sourced from PubChem (CID 170605653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).