ethyl (E,3R)-3-fluoro-6-phenylmethoxy-3-(phenylmethoxymethyl)hex-4-enoate

C23H27FO4 — CID 11025483

IUPACethyl (E,3R)-3-fluoro-6-phenylmethoxy-3-(phenylmethoxymethyl)hex-4-enoate
SMILESCCOC(=O)C[C@@](F)(/C=C/COCc1ccccc1)COCc1ccccc1
InChIInChI=1S/C23H27FO4/c1-2-28-22(25)16-23(24,19-27-18-21-12-7-4-8-13-21)14-9-15-26-17-20-10-5-3-6-11-20/h3-14H,2,15-19H2,1H3/b14-9+/t23-/m0/s1
InChIKeyJVAODSRYWVOCHY-PZVJUEDKSA-N
MW386.46 g/mol
LogP4.64
Rot. Bonds12

About ethyl (E,3R)-3-fluoro-6-phenylmethoxy-3-(phenylmethoxymethyl)hex-4-enoate

ethyl (E,3R)-3-fluoro-6-phenylmethoxy-3-(phenylmethoxymethyl)hex-4-enoate (PubChem CID 11025483) has the molecular formula C23H27FO4 and a molecular weight of 386.46 g/mol. Its IUPAC name is ethyl (E,3R)-3-fluoro-6-phenylmethoxy-3-(phenylmethoxymethyl)hex-4-enoate.

Molecular Properties

Compound Nameethyl (E,3R)-3-fluoro-6-phenylmethoxy-3-(phenylmethoxymethyl)hex-4-enoate
PubChem CID11025483
Molecular FormulaC23H27FO4
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC Nameethyl (E,3R)-3-fluoro-6-phenylmethoxy-3-(phenylmethoxymethyl)hex-4-enoate
SMILESCCOC(=O)C[C@@](F)(/C=C/COCc1ccccc1)COCc1ccccc1
InChIInChI=1S/C23H27FO4/c1-2-28-22(25)16-23(24,19-27-18-21-12-7-4-8-13-21)14-9-15-26-17-20-10-5-3-6-11-20/h3-14H,2,15-19H2,1H3/b14-9+/t23-/m0/s1
InChIKeyJVAODSRYWVOCHY-PZVJUEDKSA-N
XLogP4.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E,3R)-6-phenylmethoxy-3-(trifluoromethyl)hex-4-enoate
CID 102093047
ethyl 2-oxo-5-phenylmethoxypent-3-enoate
CID 71345997
diethyl 2-[(2E)-penta-2,4-dienyl]-2-[(E)-4-phenylmethoxybut-2-enyl]propanedioate
CID 10362725
ethyl (2Z,4E)-6-phenylmethoxyhexa-2,4-dienoate
CID 11499739
ethyl (2E,6Z)-8-phenylmethoxyocta-2,6-dienoate
CID 10084732
ethyl 2-phenylmethoxy-2-(trifluoromethyl)hex-5-enoate
CID 162772865
diethyl 2-(dimethylamino)-2-[(E)-2-methyl-4-phenylmethoxybut-2-enyl]propanedioate
CID 24799011
1-O-benzyl 4-O-ethyl (2S)-2-amino-2-methylbutanedioate
CID 101047093
ethyl 2-phenylacetate
CID 7590
ethyl (E)-4-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]but-2-enoate
CID 171060040
(E)-5-phenylmethoxypent-3-en-2-one
CID 11095410
ethyl 2-[2-(3,3-difluoro-5-phenylmethoxypentoxy)ethoxy]acetate
CID 138693919

Frequently Asked Questions

What is the IUPAC name of ethyl (E,3R)-3-fluoro-6-phenylmethoxy-3-(phenylmethoxymethyl)hex-4-enoate?
The IUPAC name of ethyl (E,3R)-3-fluoro-6-phenylmethoxy-3-(phenylmethoxymethyl)hex-4-enoate (CID 11025483) is ethyl (E,3R)-3-fluoro-6-phenylmethoxy-3-(phenylmethoxymethyl)hex-4-enoate.
What is the SMILES notation for ethyl (E,3R)-3-fluoro-6-phenylmethoxy-3-(phenylmethoxymethyl)hex-4-enoate?
The canonical SMILES for ethyl (E,3R)-3-fluoro-6-phenylmethoxy-3-(phenylmethoxymethyl)hex-4-enoate is CCOC(=O)C[C@@](F)(/C=C/COCc1ccccc1)COCc1ccccc1.
What is the InChIKey of ethyl (E,3R)-3-fluoro-6-phenylmethoxy-3-(phenylmethoxymethyl)hex-4-enoate?
The InChIKey is JVAODSRYWVOCHY-PZVJUEDKSA-N. The full InChI is InChI=1S/C23H27FO4/c1-2-28-22(25)16-23(24,19-27-18-21-12-7-4-8-13-21)14-9-15-26-17-20-10-5-3-6-11-20/h3-14H,2,15-19H2,1H3/b14-9+/t23-/m0/s1.
What are the key properties of ethyl (E,3R)-3-fluoro-6-phenylmethoxy-3-(phenylmethoxymethyl)hex-4-enoate?
ethyl (E,3R)-3-fluoro-6-phenylmethoxy-3-(phenylmethoxymethyl)hex-4-enoate has a molecular weight of 386.46 g/mol, XLogP of 4.64, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,3R)-3-fluoro-6-phenylmethoxy-3-(phenylmethoxymethyl)hex-4-enoate is sourced from PubChem (CID 11025483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).