3-(4-fluorophenoxy)propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

C21H23FO6 — CID 7794956

IUPAC3-(4-fluorophenoxy)propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCCCOc2ccc(F)cc2)cc(OC)c1OC
InChIInChI=1S/C21H23FO6/c1-24-18-13-15(14-19(25-2)21(18)26-3)5-10-20(23)28-12-4-11-27-17-8-6-16(22)7-9-17/h5-10,13-14H,4,11-12H2,1-3H3/b10-5+
InChIKeyOGQMMSJHNLTROK-BJMVGYQFSA-N
MW390.41 g/mol
LogP3.88
Rot. Bonds10

About 3-(4-fluorophenoxy)propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

3-(4-fluorophenoxy)propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 7794956) has the molecular formula C21H23FO6 and a molecular weight of 390.41 g/mol. Its IUPAC name is 3-(4-fluorophenoxy)propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name3-(4-fluorophenoxy)propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
PubChem CID7794956
Molecular FormulaC21H23FO6
Molecular Weight390.41 g/mol
Exact Mass390.15
IUPAC Name3-(4-fluorophenoxy)propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCCCOc2ccc(F)cc2)cc(OC)c1OC
InChIInChI=1S/C21H23FO6/c1-24-18-13-15(14-19(25-2)21(18)26-3)5-10-20(23)28-12-4-11-27-17-8-6-16(22)7-9-17/h5-10,13-14H,4,11-12H2,1-3H3/b10-5+
InChIKeyOGQMMSJHNLTROK-BJMVGYQFSA-N
XLogP3.88
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 53.88
H-Bond Donors ≤ 50
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'}

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Related Compounds

[2-(4-fluorophenyl)-2-oxoethyl] (Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2365432
3-[methyl-[2-[methyl-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]amino]ethyl]amino]propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 11714369
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2534157
2-(2-chlorophenoxy)ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 6271589
butyl 3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoate
CID 66733763
3-[4-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]piperazin-1-yl]propyl 3,4,5-trimethoxybenzoate
CID 11570830
3-(2-methoxyphenoxy)propyl (E)-3-phenylprop-2-enoate
CID 5357048
[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2534364
3-[methyl-[7-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyheptyl]amino]propyl 3,4,5-trimethoxybenzoate
CID 155539307
(4-oxo-4-thiophen-2-ylbutyl) (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 7794979
3-[3-[2,2-bis(4-methoxyphenyl)acetyl]oxypropyl-methylamino]propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate;oxalic acid
CID 45103921
4-[bis(trimethylsilyloxy)methylsilyl]butyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 154327544

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenoxy)propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The IUPAC name of 3-(4-fluorophenoxy)propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (CID 7794956) is 3-(4-fluorophenoxy)propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for 3-(4-fluorophenoxy)propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The canonical SMILES for 3-(4-fluorophenoxy)propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OCCCOc2ccc(F)cc2)cc(OC)c1OC.
What is the InChIKey of 3-(4-fluorophenoxy)propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The InChIKey is OGQMMSJHNLTROK-BJMVGYQFSA-N. The full InChI is InChI=1S/C21H23FO6/c1-24-18-13-15(14-19(25-2)21(18)26-3)5-10-20(23)28-12-4-11-27-17-8-6-16(22)7-9-17/h5-10,13-14H,4,11-12H2,1-3H3/b10-5+.
What are the key properties of 3-(4-fluorophenoxy)propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
3-(4-fluorophenoxy)propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate has a molecular weight of 390.41 g/mol, XLogP of 3.88, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenoxy)propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7794956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).