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

C29H41FN2O6 — CID 89306492

IUPACmethyl (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
SMILESCCCCCCCCNC(=O)C(CO)NC(=O)C1C2CCC(O2)C1Cc1cc(F)ccc1/C=C/C(=O)OC
InChIInChI=1S/C29H41FN2O6/c1-3-4-5-6-7-8-15-31-28(35)23(18-33)32-29(36)27-22(24-12-13-25(27)38-24)17-20-16-21(30)11-9-19(20)10-14-26(34)37-2/h9-11,14,16,22-25,27,33H,3-8,12-13,15,17-18H2,1-2H3,(H,31,35)(H,32,36)/b14-10+
InChIKeyLYIVLSHSVPFVBD-GXDHUFHOSA-N
MW532.65 g/mol
LogP3.30
Rot. Bonds15

About 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

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 (PubChem CID 89306492) has the molecular formula C29H41FN2O6 and a molecular weight of 532.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID89306492
Molecular FormulaC29H41FN2O6
Molecular Weight532.65 g/mol
Exact Mass532.29
IUPAC Namemethyl (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
SMILESCCCCCCCCNC(=O)C(CO)NC(=O)C1C2CCC(O2)C1Cc1cc(F)ccc1/C=C/C(=O)OC
InChIInChI=1S/C29H41FN2O6/c1-3-4-5-6-7-8-15-31-28(35)23(18-33)32-29(36)27-22(24-12-13-25(27)38-24)17-20-16-21(30)11-9-19(20)10-14-26(34)37-2/h9-11,14,16,22-25,27,33H,3-8,12-13,15,17-18H2,1-2H3,(H,31,35)(H,32,36)/b14-10+
InChIKeyLYIVLSHSVPFVBD-GXDHUFHOSA-N
XLogP3.30
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.65
LogP ≤ 53.30
H-Bond Donors ≤ 53
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-[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 with MolForge

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Related Compounds

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
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
2-[5-[2-[[5-fluoro-2-(3-methoxy-3-oxoprop-1-enyl)phenyl]methyl]-1-methylcyclopropyl]oxolan-2-yl]acetic acid
CID 123946646
methyl 3-(2-dodecylphenyl)prop-2-enoate
CID 54457299
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 (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
2-cyclopropyl-2-(4-fluorophenyl)-N-pentylacetamide
CID 110355902
methyl 3-[2,5-didodecyl-4-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 67120808
methyl (E)-3-(2,5-difluorophenyl)prop-2-enoate
CID 53338930
(1S,4R)-3-(dodecylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 52949195
methyl 3-[2-(aminomethyl)-5-fluorophenyl]prop-2-enoate
CID 169478976
methyl 3-[2-fluoro-4-(hydroxymethyl)phenyl]prop-2-enoate
CID 169478909

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCNC(=O)C(CO)NC(=O)C1C2CCC(O2)C1Cc1cc(F)ccc1/C=C/C(=O)OC.
What is the InChIKey of 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?
The InChIKey is LYIVLSHSVPFVBD-GXDHUFHOSA-N. The full InChI is InChI=1S/C29H41FN2O6/c1-3-4-5-6-7-8-15-31-28(35)23(18-33)32-29(36)27-22(24-12-13-25(27)38-24)17-20-16-21(30)11-9-19(20)10-14-26(34)37-2/h9-11,14,16,22-25,27,33H,3-8,12-13,15,17-18H2,1-2H3,(H,31,35)(H,32,36)/b14-10+.
What are the key properties of 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?
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 has a molecular weight of 532.65 g/mol, XLogP of 3.30, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89306492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).