[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 2-[1-(fluoromethyl)cyclohexyl]acetate

C27H40FNO4 — CID 143320648

IUPAC[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 2-[1-(fluoromethyl)cyclohexyl]acetate
SMILESCOc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1OC(=O)CC1(CF)CCCCC1
InChIInChI=1S/C27H40FNO4/c1-21(2)11-7-4-5-8-12-25(30)29-19-22-13-14-23(24(17-22)32-3)33-26(31)18-27(20-28)15-9-6-10-16-27/h7,11,13-14,17,21H,4-6,8-10,12,15-16,18-20H2,1-3H3,(H,29,30)/b11-7+
InChIKeyZMZIYUNWYDUVAK-YRNVUSSQSA-N
MW461.62 g/mol
LogP6.30
Rot. Bonds13

About [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 2-[1-(fluoromethyl)cyclohexyl]acetate

[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 2-[1-(fluoromethyl)cyclohexyl]acetate (PubChem CID 143320648) has the molecular formula C27H40FNO4 and a molecular weight of 461.62 g/mol. Its IUPAC name is [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 2-[1-(fluoromethyl)cyclohexyl]acetate.

Molecular Properties

Compound Name[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 2-[1-(fluoromethyl)cyclohexyl]acetate
PubChem CID143320648
Molecular FormulaC27H40FNO4
Molecular Weight461.62 g/mol
Exact Mass461.29
IUPAC Name[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 2-[1-(fluoromethyl)cyclohexyl]acetate
SMILESCOc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1OC(=O)CC1(CF)CCCCC1
InChIInChI=1S/C27H40FNO4/c1-21(2)11-7-4-5-8-12-25(30)29-19-22-13-14-23(24(17-22)32-3)33-26(31)18-27(20-28)15-9-6-10-16-27/h7,11,13-14,17,21H,4-6,8-10,12,15-16,18-20H2,1-3H3,(H,29,30)/b11-7+
InChIKeyZMZIYUNWYDUVAK-YRNVUSSQSA-N
XLogP6.30
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.62
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonyloxymethyl 2-hydroxypropanoate
CID 130381225
[2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] 2-nitrooxyacetate
CID 141228828
(E)-N-[[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-8-methylnon-6-enamide
CID 121355253
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] phosphono carbonate
CID 130380968
[3-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonyloxymethoxy]-3-oxopropyl]-trimethylazanium
CID 130381086
(2S)-2-[[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenoxy]carbonylamino]-3-methylbutanoic acid
CID 130380980
[1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexyl] [2-methoxy-4-[(8-methylnon-6-enoylamino)methyl]phenyl] carbonate
CID 76694614
2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]benzoic acid
CID 141159434
1-[2-(dimethylamino)-2-oxoethoxy]ethyl [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] carbonate
CID 130381092
4-O-[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 1-O-[[(1R,3S)-2,3,4,5-tetrahydroxycyclohexyl]methyl] butanedioate
CID 176628741
4-(aminomethyl)-2-methoxyphenol;N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide
CID 174887976
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] N-[(1-amino-1-oxopropan-2-yl)oxymethyl]carbamate
CID 130381089

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 2-[1-(fluoromethyl)cyclohexyl]acetate?
The IUPAC name of [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 2-[1-(fluoromethyl)cyclohexyl]acetate (CID 143320648) is [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 2-[1-(fluoromethyl)cyclohexyl]acetate.
What is the SMILES notation for [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 2-[1-(fluoromethyl)cyclohexyl]acetate?
The canonical SMILES for [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 2-[1-(fluoromethyl)cyclohexyl]acetate is COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1OC(=O)CC1(CF)CCCCC1.
What is the InChIKey of [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 2-[1-(fluoromethyl)cyclohexyl]acetate?
The InChIKey is ZMZIYUNWYDUVAK-YRNVUSSQSA-N. The full InChI is InChI=1S/C27H40FNO4/c1-21(2)11-7-4-5-8-12-25(30)29-19-22-13-14-23(24(17-22)32-3)33-26(31)18-27(20-28)15-9-6-10-16-27/h7,11,13-14,17,21H,4-6,8-10,12,15-16,18-20H2,1-3H3,(H,29,30)/b11-7+.
What are the key properties of [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 2-[1-(fluoromethyl)cyclohexyl]acetate?
[2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 2-[1-(fluoromethyl)cyclohexyl]acetate has a molecular weight of 461.62 g/mol, XLogP of 6.30, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]phenyl] 2-[1-(fluoromethyl)cyclohexyl]acetate is sourced from PubChem (CID 143320648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).