[2-fluoro-4-(4-formyloxyphenyl)phenyl] 2-methylidene-4-(2-methylprop-2-enoyloxy)butanoate

C22H19FO6 — CID 134268833

IUPAC[2-fluoro-4-(4-formyloxyphenyl)phenyl] 2-methylidene-4-(2-methylprop-2-enoyloxy)butanoate
SMILESC=C(C)C(=O)OCCC(=C)C(=O)Oc1ccc(-c2ccc(OC=O)cc2)cc1F
InChIInChI=1S/C22H19FO6/c1-14(2)21(25)27-11-10-15(3)22(26)29-20-9-6-17(12-19(20)23)16-4-7-18(8-5-16)28-13-24/h4-9,12-13H,1,3,10-11H2,2H3
InChIKeyHWEHEYZDACWSJX-UHFFFAOYSA-N
MW398.39 g/mol
LogP4.00
Rot. Bonds9

About [2-fluoro-4-(4-formyloxyphenyl)phenyl] 2-methylidene-4-(2-methylprop-2-enoyloxy)butanoate

[2-fluoro-4-(4-formyloxyphenyl)phenyl] 2-methylidene-4-(2-methylprop-2-enoyloxy)butanoate (PubChem CID 134268833) has the molecular formula C22H19FO6 and a molecular weight of 398.39 g/mol. Its IUPAC name is [2-fluoro-4-(4-formyloxyphenyl)phenyl] 2-methylidene-4-(2-methylprop-2-enoyloxy)butanoate.

Molecular Properties

Compound Name[2-fluoro-4-(4-formyloxyphenyl)phenyl] 2-methylidene-4-(2-methylprop-2-enoyloxy)butanoate
PubChem CID134268833
Molecular FormulaC22H19FO6
Molecular Weight398.39 g/mol
Exact Mass398.12
IUPAC Name[2-fluoro-4-(4-formyloxyphenyl)phenyl] 2-methylidene-4-(2-methylprop-2-enoyloxy)butanoate
SMILESC=C(C)C(=O)OCCC(=C)C(=O)Oc1ccc(-c2ccc(OC=O)cc2)cc1F
InChIInChI=1S/C22H19FO6/c1-14(2)21(25)27-11-10-15(3)22(26)29-20-9-6-17(12-19(20)23)16-4-7-18(8-5-16)28-13-24/h4-9,12-13H,1,3,10-11H2,2H3
InChIKeyHWEHEYZDACWSJX-UHFFFAOYSA-N
XLogP4.00
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-[2-fluoro-4-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 138567382
[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 20751930
[2-fluoro-4-(4-methoxyphenyl)phenyl] 2-methylprop-2-enoate;formaldehyde;2-methylprop-1-ene
CID 145389577
[2-fluoro-4-[4-(3-methylbuta-1,3-dien-2-yloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 145261223
[2-fluoro-4-(4-methylphenyl)phenyl] 2-methylprop-2-enoate
CID 118147418
[4-(4-formyloxyphenyl)phenyl] 2-methylprop-2-enoate;2-methylprop-1-ene
CID 144966682
2-[[4-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]-hydroxymethoxy]ethyl 2-methylprop-2-enoate
CID 130255104
2-[4-[4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate
CID 123553742
[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 3-methylbut-3-enoate
CID 145418981
2-[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate
CID 147073811
[2-fluoro-4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl] 3,4-bis[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
CID 134529051
[2-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
CID 126548046

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-(4-formyloxyphenyl)phenyl] 2-methylidene-4-(2-methylprop-2-enoyloxy)butanoate?
The IUPAC name of [2-fluoro-4-(4-formyloxyphenyl)phenyl] 2-methylidene-4-(2-methylprop-2-enoyloxy)butanoate (CID 134268833) is [2-fluoro-4-(4-formyloxyphenyl)phenyl] 2-methylidene-4-(2-methylprop-2-enoyloxy)butanoate.
What is the SMILES notation for [2-fluoro-4-(4-formyloxyphenyl)phenyl] 2-methylidene-4-(2-methylprop-2-enoyloxy)butanoate?
The canonical SMILES for [2-fluoro-4-(4-formyloxyphenyl)phenyl] 2-methylidene-4-(2-methylprop-2-enoyloxy)butanoate is C=C(C)C(=O)OCCC(=C)C(=O)Oc1ccc(-c2ccc(OC=O)cc2)cc1F.
What is the InChIKey of [2-fluoro-4-(4-formyloxyphenyl)phenyl] 2-methylidene-4-(2-methylprop-2-enoyloxy)butanoate?
The InChIKey is HWEHEYZDACWSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FO6/c1-14(2)21(25)27-11-10-15(3)22(26)29-20-9-6-17(12-19(20)23)16-4-7-18(8-5-16)28-13-24/h4-9,12-13H,1,3,10-11H2,2H3.
What are the key properties of [2-fluoro-4-(4-formyloxyphenyl)phenyl] 2-methylidene-4-(2-methylprop-2-enoyloxy)butanoate?
[2-fluoro-4-(4-formyloxyphenyl)phenyl] 2-methylidene-4-(2-methylprop-2-enoyloxy)butanoate has a molecular weight of 398.39 g/mol, XLogP of 4.00, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-(4-formyloxyphenyl)phenyl] 2-methylidene-4-(2-methylprop-2-enoyloxy)butanoate is sourced from PubChem (CID 134268833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).