methyl (E)-3-[2-[[3-[4-cyclohexylbutylcarbamoyl(2-hydroxyethyl)carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-4-fluorophenyl]prop-2-enoate

C31H43FN2O6 — CID 89239516

IUPACmethyl (E)-3-[2-[[3-[4-cyclohexylbutylcarbamoyl(2-hydroxyethyl)carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-4-fluorophenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(F)cc1CC1C2CCC(O2)C1C(=O)N(CCO)C(=O)NCCCCC1CCCCC1
InChIInChI=1S/C31H43FN2O6/c1-39-28(36)15-11-22-10-12-24(32)19-23(22)20-25-26-13-14-27(40-26)29(25)30(37)34(17-18-35)31(38)33-16-6-5-9-21-7-3-2-4-8-21/h10-12,15,19,21,25-27,29,35H,2-9,13-14,16-18,20H2,1H3,(H,33,38)/b15-11+
InChIKeyOCLJKJPKCZMPJC-RVDMUPIBSA-N
MW558.69 g/mol
LogP4.63
Rot. Bonds12

About methyl (E)-3-[2-[[3-[4-cyclohexylbutylcarbamoyl(2-hydroxyethyl)carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-4-fluorophenyl]prop-2-enoate

methyl (E)-3-[2-[[3-[4-cyclohexylbutylcarbamoyl(2-hydroxyethyl)carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-4-fluorophenyl]prop-2-enoate (PubChem CID 89239516) has the molecular formula C31H43FN2O6 and a molecular weight of 558.69 g/mol. Its IUPAC name is methyl (E)-3-[2-[[3-[4-cyclohexylbutylcarbamoyl(2-hydroxyethyl)carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-4-fluorophenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-[[3-[4-cyclohexylbutylcarbamoyl(2-hydroxyethyl)carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-4-fluorophenyl]prop-2-enoate
PubChem CID89239516
Molecular FormulaC31H43FN2O6
Molecular Weight558.69 g/mol
Exact Mass558.31
IUPAC Namemethyl (E)-3-[2-[[3-[4-cyclohexylbutylcarbamoyl(2-hydroxyethyl)carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-4-fluorophenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(F)cc1CC1C2CCC(O2)C1C(=O)N(CCO)C(=O)NCCCCC1CCCCC1
InChIInChI=1S/C31H43FN2O6/c1-39-28(36)15-11-22-10-12-24(32)19-23(22)20-25-26-13-14-27(40-26)29(25)30(37)34(17-18-35)31(38)33-16-6-5-9-21-7-3-2-4-8-21/h10-12,15,19,21,25-27,29,35H,2-9,13-14,16-18,20H2,1H3,(H,33,38)/b15-11+
InChIKeyOCLJKJPKCZMPJC-RVDMUPIBSA-N
XLogP4.63
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.69
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-3-[2-[[3-[4-cyclohexylbutylcarbamoyl(2-hydroxyethyl)carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-4-fluorophenyl]prop-2-enoate with MolForge

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Related Compounds

methyl (E)-3-[4-fluoro-2-[[3-[[3-hydroxy-1-(octylamino)-1-oxopropan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]prop-2-enoate
CID 89306492
methyl 2-[2-[[(1S,2R,3S,4R)-3-[[(2S)-1-(4-cyclohexylbutylamino)-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]acetate
CID 10256395
N-(4-cyclohexylbutyl)-2-[(1R,2S,3R,4S)-3-[[2-[2-(ethylamino)-2-oxoethoxy]-5-fluorophenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide
CID 24785690
2,3-dihydroxypropyl 3-[2-[[(1R,2R,3S,4R)-3-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-4-fluorophenyl]propanoate
CID 46940294
methyl (E)-3-[3-[[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-[(2R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-4-fluorophenyl]prop-2-enoate
CID 66824034
N-(4-cyclohexylbutyl)-2-[(2R)-3-[(3-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide
CID 123536483
2-[4-fluoro-2-(3-methoxy-3-oxoprop-1-enyl)phenyl]acetic acid
CID 169479353
2-[5-[2-[[5-fluoro-2-(3-methoxy-3-oxoprop-1-enyl)phenyl]methyl]-1-methylcyclopropyl]oxolan-2-yl]acetic acid
CID 123946646
N-(4-cyclohexylbutyl)-2-[(1R,2S,3R,4S)-3-[[2-(2-hydroxyethyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide
CID 18648588
methyl (E)-3-[4-fluoro-2-[(3S)-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-3-yl]phenyl]prop-2-enoate
CID 68633959
methyl (E)-3-[4-fluoro-2-[(1S)-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-3-yl]phenyl]prop-2-enoate
CID 87169523
methyl 3-[2-(aminomethyl)-5-fluorophenyl]prop-2-enoate
CID 169478976

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-[[3-[4-cyclohexylbutylcarbamoyl(2-hydroxyethyl)carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-4-fluorophenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-[[3-[4-cyclohexylbutylcarbamoyl(2-hydroxyethyl)carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-4-fluorophenyl]prop-2-enoate (CID 89239516) is methyl (E)-3-[2-[[3-[4-cyclohexylbutylcarbamoyl(2-hydroxyethyl)carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-4-fluorophenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-[[3-[4-cyclohexylbutylcarbamoyl(2-hydroxyethyl)carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-4-fluorophenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-[[3-[4-cyclohexylbutylcarbamoyl(2-hydroxyethyl)carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-4-fluorophenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(F)cc1CC1C2CCC(O2)C1C(=O)N(CCO)C(=O)NCCCCC1CCCCC1.
What is the InChIKey of methyl (E)-3-[2-[[3-[4-cyclohexylbutylcarbamoyl(2-hydroxyethyl)carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-4-fluorophenyl]prop-2-enoate?
The InChIKey is OCLJKJPKCZMPJC-RVDMUPIBSA-N. The full InChI is InChI=1S/C31H43FN2O6/c1-39-28(36)15-11-22-10-12-24(32)19-23(22)20-25-26-13-14-27(40-26)29(25)30(37)34(17-18-35)31(38)33-16-6-5-9-21-7-3-2-4-8-21/h10-12,15,19,21,25-27,29,35H,2-9,13-14,16-18,20H2,1H3,(H,33,38)/b15-11+.
What are the key properties of methyl (E)-3-[2-[[3-[4-cyclohexylbutylcarbamoyl(2-hydroxyethyl)carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-4-fluorophenyl]prop-2-enoate?
methyl (E)-3-[2-[[3-[4-cyclohexylbutylcarbamoyl(2-hydroxyethyl)carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-4-fluorophenyl]prop-2-enoate has a molecular weight of 558.69 g/mol, XLogP of 4.63, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-[[3-[4-cyclohexylbutylcarbamoyl(2-hydroxyethyl)carbamoyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-4-fluorophenyl]prop-2-enoate is sourced from PubChem (CID 89239516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).