2-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]ethyl hexa-2,4-dienoate

C23H23FO4 — CID 54280303

IUPAC2-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]ethyl hexa-2,4-dienoate
SMILESCC=CC=CC(=O)OCCOC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C23H23FO4/c1-3-4-6-11-22(25)27-14-15-28-23(26)17(2)19-12-13-20(21(24)16-19)18-9-7-5-8-10-18/h3-13,16-17H,14-15H2,1-2H3
InChIKeyRQIRRKMMCPIETA-UHFFFAOYSA-N
MW382.43 g/mol
LogP4.81
Rot. Bonds8

About 2-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]ethyl hexa-2,4-dienoate

2-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]ethyl hexa-2,4-dienoate (PubChem CID 54280303) has the molecular formula C23H23FO4 and a molecular weight of 382.43 g/mol. Its IUPAC name is 2-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]ethyl hexa-2,4-dienoate.

Molecular Properties

Compound Name2-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]ethyl hexa-2,4-dienoate
PubChem CID54280303
Molecular FormulaC23H23FO4
Molecular Weight382.43 g/mol
Exact Mass382.16
IUPAC Name2-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]ethyl hexa-2,4-dienoate
SMILESCC=CC=CC(=O)OCCOC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C23H23FO4/c1-3-4-6-11-22(25)27-14-15-28-23(26)17(2)19-12-13-20(21(24)16-19)18-9-7-5-8-10-18/h3-13,16-17H,14-15H2,1-2H3
InChIKeyRQIRRKMMCPIETA-UHFFFAOYSA-N
XLogP4.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-phenylethyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 69403845
3-aminopropyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 139513351
ethyl (2R)-2-(3-fluoro-4-phenylphenyl)propanoate
CID 95242614
hexyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 171478067
4-bromobutyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 52936826
benzyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 16753995
(dibenzylamino) (2S)-2-(3-fluoro-4-phenylphenyl)propanoate
CID 87119000
2-(3-fluoro-4-phenylphenyl)propanoyl chloride
CID 11032707
sodium;2-(3-fluoro-4-phenylphenyl)propanoic acid;hydride
CID 172995337
2,3-dinitrooxypropyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 176761405
sodium;carbonic acid;2-(3-fluoro-4-phenylphenyl)propanoic acid;hydride
CID 173161937
2-phenylethyl (4E)-hexa-2,4-dienoate
CID 137320029

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]ethyl hexa-2,4-dienoate?
The IUPAC name of 2-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]ethyl hexa-2,4-dienoate (CID 54280303) is 2-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]ethyl hexa-2,4-dienoate.
What is the SMILES notation for 2-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]ethyl hexa-2,4-dienoate?
The canonical SMILES for 2-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]ethyl hexa-2,4-dienoate is CC=CC=CC(=O)OCCOC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1.
What is the InChIKey of 2-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]ethyl hexa-2,4-dienoate?
The InChIKey is RQIRRKMMCPIETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FO4/c1-3-4-6-11-22(25)27-14-15-28-23(26)17(2)19-12-13-20(21(24)16-19)18-9-7-5-8-10-18/h3-13,16-17H,14-15H2,1-2H3.
What are the key properties of 2-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]ethyl hexa-2,4-dienoate?
2-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]ethyl hexa-2,4-dienoate has a molecular weight of 382.43 g/mol, XLogP of 4.81, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]ethyl hexa-2,4-dienoate is sourced from PubChem (CID 54280303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).