[4-(2-prop-2-enoyloxyethyl)phenyl] (E)-3-(2-fluoro-4-prop-2-enoxycyclohexa-1,5-dien-1-yl)prop-2-enoate

C23H23FO5 — CID 146245838

IUPAC[4-(2-prop-2-enoyloxyethyl)phenyl] (E)-3-(2-fluoro-4-prop-2-enoxycyclohexa-1,5-dien-1-yl)prop-2-enoate
SMILESC=CCOC1C=CC(/C=C/C(=O)Oc2ccc(CCOC(=O)C=C)cc2)=C(F)C1
InChIInChI=1S/C23H23FO5/c1-3-14-27-20-11-7-18(21(24)16-20)8-12-23(26)29-19-9-5-17(6-10-19)13-15-28-22(25)4-2/h3-12,20H,1-2,13-16H2/b12-8+
InChIKeyRLSGUIXUYSACFV-XYOKQWHBSA-N
MW398.43 g/mol
LogP4.17
Rot. Bonds10

About [4-(2-prop-2-enoyloxyethyl)phenyl] (E)-3-(2-fluoro-4-prop-2-enoxycyclohexa-1,5-dien-1-yl)prop-2-enoate

[4-(2-prop-2-enoyloxyethyl)phenyl] (E)-3-(2-fluoro-4-prop-2-enoxycyclohexa-1,5-dien-1-yl)prop-2-enoate (PubChem CID 146245838) has the molecular formula C23H23FO5 and a molecular weight of 398.43 g/mol. Its IUPAC name is [4-(2-prop-2-enoyloxyethyl)phenyl] (E)-3-(2-fluoro-4-prop-2-enoxycyclohexa-1,5-dien-1-yl)prop-2-enoate.

Molecular Properties

Compound Name[4-(2-prop-2-enoyloxyethyl)phenyl] (E)-3-(2-fluoro-4-prop-2-enoxycyclohexa-1,5-dien-1-yl)prop-2-enoate
PubChem CID146245838
Molecular FormulaC23H23FO5
Molecular Weight398.43 g/mol
Exact Mass398.15
IUPAC Name[4-(2-prop-2-enoyloxyethyl)phenyl] (E)-3-(2-fluoro-4-prop-2-enoxycyclohexa-1,5-dien-1-yl)prop-2-enoate
SMILESC=CCOC1C=CC(/C=C/C(=O)Oc2ccc(CCOC(=O)C=C)cc2)=C(F)C1
InChIInChI=1S/C23H23FO5/c1-3-14-27-20-11-7-18(21(24)16-20)8-12-23(26)29-19-9-5-17(6-10-19)13-15-28-22(25)4-2/h3-12,20H,1-2,13-16H2/b12-8+
InChIKeyRLSGUIXUYSACFV-XYOKQWHBSA-N
XLogP4.17
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(2-prop-2-enoyloxyethyl)phenyl] (E)-3-[2-fluoro-4-(4-prop-2-enoyloxyphenyl)phenyl]prop-2-enoate
CID 68642304
2-[4-[4-(2-prop-2-enoyloxyethyl)phenyl]phenyl]ethyl prop-2-enoate
CID 58556788
[4-(2-prop-2-enoyloxyethyl)phenyl] 4-methoxybenzoate
CID 145097179
2-[4-[N-(4-prop-2-enoyloxyphenyl)-4-[4-(N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]anilino]phenyl]ethyl prop-2-enoate
CID 22089877
2-(4-ethenylphenyl)ethyl prop-2-enoate
CID 163299720
1-O-(4-oxohex-5-enyl) 4-O-[3-oxo-3-[4-[4-[(E)-3-oxo-3-[4-(2-prop-2-enoyloxyethyl)phenoxy]prop-1-enyl]phenyl]phenoxy]propyl] butanedioate
CID 163577859
4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexane-1-carboxylic acid
CID 121288869
3-[4-[[4-[[4-(2-prop-2-enoyloxyethyl)phenyl]diazenyl]phenyl]diazenyl]phenoxy]propyl prop-2-enoate
CID 122548317
2-[2-fluoro-4-(4-prop-2-enoyloxyphenyl)phenyl]ethyl prop-2-enoate
CID 122660279
1-O-(4-methylphenyl) 4-O-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate
CID 162495804
[4-(2-prop-2-enoyloxyethyl)-2-propylphenyl] (E)-3-[3-fluoro-4-(4-prop-2-enoyloxyphenyl)phenyl]prop-2-enoate
CID 118282468
4-O-[4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxyalumanyl 1-O-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate
CID 163438771

Frequently Asked Questions

What is the IUPAC name of [4-(2-prop-2-enoyloxyethyl)phenyl] (E)-3-(2-fluoro-4-prop-2-enoxycyclohexa-1,5-dien-1-yl)prop-2-enoate?
The IUPAC name of [4-(2-prop-2-enoyloxyethyl)phenyl] (E)-3-(2-fluoro-4-prop-2-enoxycyclohexa-1,5-dien-1-yl)prop-2-enoate (CID 146245838) is [4-(2-prop-2-enoyloxyethyl)phenyl] (E)-3-(2-fluoro-4-prop-2-enoxycyclohexa-1,5-dien-1-yl)prop-2-enoate.
What is the SMILES notation for [4-(2-prop-2-enoyloxyethyl)phenyl] (E)-3-(2-fluoro-4-prop-2-enoxycyclohexa-1,5-dien-1-yl)prop-2-enoate?
The canonical SMILES for [4-(2-prop-2-enoyloxyethyl)phenyl] (E)-3-(2-fluoro-4-prop-2-enoxycyclohexa-1,5-dien-1-yl)prop-2-enoate is C=CCOC1C=CC(/C=C/C(=O)Oc2ccc(CCOC(=O)C=C)cc2)=C(F)C1.
What is the InChIKey of [4-(2-prop-2-enoyloxyethyl)phenyl] (E)-3-(2-fluoro-4-prop-2-enoxycyclohexa-1,5-dien-1-yl)prop-2-enoate?
The InChIKey is RLSGUIXUYSACFV-XYOKQWHBSA-N. The full InChI is InChI=1S/C23H23FO5/c1-3-14-27-20-11-7-18(21(24)16-20)8-12-23(26)29-19-9-5-17(6-10-19)13-15-28-22(25)4-2/h3-12,20H,1-2,13-16H2/b12-8+.
What are the key properties of [4-(2-prop-2-enoyloxyethyl)phenyl] (E)-3-(2-fluoro-4-prop-2-enoxycyclohexa-1,5-dien-1-yl)prop-2-enoate?
[4-(2-prop-2-enoyloxyethyl)phenyl] (E)-3-(2-fluoro-4-prop-2-enoxycyclohexa-1,5-dien-1-yl)prop-2-enoate has a molecular weight of 398.43 g/mol, XLogP of 4.17, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-prop-2-enoyloxyethyl)phenyl] (E)-3-(2-fluoro-4-prop-2-enoxycyclohexa-1,5-dien-1-yl)prop-2-enoate is sourced from PubChem (CID 146245838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).