2-[4-[(E)-3-(2-fluoro-4-prop-2-enoyloxyphenyl)-1-hydroxyprop-2-enoxy]phenyl]ethyl prop-2-enoate

C23H21FO6 — CID 138706886

IUPAC2-[4-[(E)-3-(2-fluoro-4-prop-2-enoyloxyphenyl)-1-hydroxyprop-2-enoxy]phenyl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCc1ccc(OC(O)/C=C/c2ccc(OC(=O)C=C)cc2F)cc1
InChIInChI=1S/C23H21FO6/c1-3-21(25)28-14-13-16-5-9-18(10-6-16)29-23(27)12-8-17-7-11-19(15-20(17)24)30-22(26)4-2/h3-12,15,23,27H,1-2,13-14H2/b12-8+
InChIKeyVVXDWSVWKJVMND-XYOKQWHBSA-N
MW412.41 g/mol
LogP3.60
Rot. Bonds10

About 2-[4-[(E)-3-(2-fluoro-4-prop-2-enoyloxyphenyl)-1-hydroxyprop-2-enoxy]phenyl]ethyl prop-2-enoate

2-[4-[(E)-3-(2-fluoro-4-prop-2-enoyloxyphenyl)-1-hydroxyprop-2-enoxy]phenyl]ethyl prop-2-enoate (PubChem CID 138706886) has the molecular formula C23H21FO6 and a molecular weight of 412.41 g/mol. Its IUPAC name is 2-[4-[(E)-3-(2-fluoro-4-prop-2-enoyloxyphenyl)-1-hydroxyprop-2-enoxy]phenyl]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[4-[(E)-3-(2-fluoro-4-prop-2-enoyloxyphenyl)-1-hydroxyprop-2-enoxy]phenyl]ethyl prop-2-enoate
PubChem CID138706886
Molecular FormulaC23H21FO6
Molecular Weight412.41 g/mol
Exact Mass412.13
IUPAC Name2-[4-[(E)-3-(2-fluoro-4-prop-2-enoyloxyphenyl)-1-hydroxyprop-2-enoxy]phenyl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCc1ccc(OC(O)/C=C/c2ccc(OC(=O)C=C)cc2F)cc1
InChIInChI=1S/C23H21FO6/c1-3-21(25)28-14-13-16-5-9-18(10-6-16)29-23(27)12-8-17-7-11-19(15-20(17)24)30-22(26)4-2/h3-12,15,23,27H,1-2,13-14H2/b12-8+
InChIKeyVVXDWSVWKJVMND-XYOKQWHBSA-N
XLogP3.60
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2-[4-[(E)-3-(2-fluoro-4-prop-2-enoyloxyphenyl)-1-hydroxyprop-2-enoxy]phenyl]ethyl prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[2-[4-[2-(2-fluoro-4-prop-2-enoyloxyphenyl)ethenyl]phenyl]ethenyl]phenoxy]ethyl prop-2-enoate
CID 123770109
[3-fluoro-4-[(E)-3-[4-(2-fluoroprop-2-enoyloxy)phenoxy]-3-hydroxyprop-1-enyl]phenyl] 2-(methoxymethyl)prop-2-enoate
CID 155215474
[3-fluoro-4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl] prop-2-enoate
CID 67706064
2-(4-ethenylphenyl)ethyl prop-2-enoate
CID 163299720
2-[4-[4-(2-prop-2-enoyloxyethyl)phenyl]phenyl]ethyl prop-2-enoate
CID 58556788
2-[4-[3-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl]phenyl]ethyl prop-2-enoate
CID 129059868
2-[4-[(E)-1-hydroxy-3-[4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoxy]phenyl]ethyl 2-methylprop-2-enoate
CID 138706883
2-[2-fluoro-4-(4-prop-2-enoyloxyphenyl)phenyl]ethyl prop-2-enoate
CID 122660279
6-(3-fluoro-4-formylphenoxy)hexyl prop-2-enoate
CID 174332719
[7-[3-[2-fluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoyloxy]-9,9-dimethylfluoren-2-yl] 3-[2-fluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoate
CID 118027453
2-[3-[(Z)-2-(2-methyl-5-prop-2-enoyloxyphenyl)ethenyl]phenyl]ethyl prop-2-enoate
CID 118579781

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(2-fluoro-4-prop-2-enoyloxyphenyl)-1-hydroxyprop-2-enoxy]phenyl]ethyl prop-2-enoate?
The IUPAC name of 2-[4-[(E)-3-(2-fluoro-4-prop-2-enoyloxyphenyl)-1-hydroxyprop-2-enoxy]phenyl]ethyl prop-2-enoate (CID 138706886) is 2-[4-[(E)-3-(2-fluoro-4-prop-2-enoyloxyphenyl)-1-hydroxyprop-2-enoxy]phenyl]ethyl prop-2-enoate.
What is the SMILES notation for 2-[4-[(E)-3-(2-fluoro-4-prop-2-enoyloxyphenyl)-1-hydroxyprop-2-enoxy]phenyl]ethyl prop-2-enoate?
The canonical SMILES for 2-[4-[(E)-3-(2-fluoro-4-prop-2-enoyloxyphenyl)-1-hydroxyprop-2-enoxy]phenyl]ethyl prop-2-enoate is C=CC(=O)OCCc1ccc(OC(O)/C=C/c2ccc(OC(=O)C=C)cc2F)cc1.
What is the InChIKey of 2-[4-[(E)-3-(2-fluoro-4-prop-2-enoyloxyphenyl)-1-hydroxyprop-2-enoxy]phenyl]ethyl prop-2-enoate?
The InChIKey is VVXDWSVWKJVMND-XYOKQWHBSA-N. The full InChI is InChI=1S/C23H21FO6/c1-3-21(25)28-14-13-16-5-9-18(10-6-16)29-23(27)12-8-17-7-11-19(15-20(17)24)30-22(26)4-2/h3-12,15,23,27H,1-2,13-14H2/b12-8+.
What are the key properties of 2-[4-[(E)-3-(2-fluoro-4-prop-2-enoyloxyphenyl)-1-hydroxyprop-2-enoxy]phenyl]ethyl prop-2-enoate?
2-[4-[(E)-3-(2-fluoro-4-prop-2-enoyloxyphenyl)-1-hydroxyprop-2-enoxy]phenyl]ethyl prop-2-enoate has a molecular weight of 412.41 g/mol, XLogP of 3.60, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(2-fluoro-4-prop-2-enoyloxyphenyl)-1-hydroxyprop-2-enoxy]phenyl]ethyl prop-2-enoate is sourced from PubChem (CID 138706886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).