[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 3-methylbut-3-enoate

C21H19FO4 — CID 145418981

IUPAC[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 3-methylbut-3-enoate
SMILESC=C(C)CC(=O)Oc1ccc(-c2ccc(OC(=O)C(=C)C)cc2)cc1F
InChIInChI=1S/C21H19FO4/c1-13(2)11-20(23)26-19-10-7-16(12-18(19)22)15-5-8-17(9-6-15)25-21(24)14(3)4/h5-10,12H,1,3,11H2,2,4H3
InChIKeyAJLODBHCVQXACJ-UHFFFAOYSA-N
MW354.38 g/mol
LogP4.85
Rot. Bonds6

About [2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 3-methylbut-3-enoate

[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 3-methylbut-3-enoate (PubChem CID 145418981) has the molecular formula C21H19FO4 and a molecular weight of 354.38 g/mol. Its IUPAC name is [2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 3-methylbut-3-enoate.

Molecular Properties

Compound Name[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 3-methylbut-3-enoate
PubChem CID145418981
Molecular FormulaC21H19FO4
Molecular Weight354.38 g/mol
Exact Mass354.13
IUPAC Name[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 3-methylbut-3-enoate
SMILESC=C(C)CC(=O)Oc1ccc(-c2ccc(OC(=O)C(=C)C)cc2)cc1F
InChIInChI=1S/C21H19FO4/c1-13(2)11-20(23)26-19-10-7-16(12-18(19)22)15-5-8-17(9-6-15)25-21(24)14(3)4/h5-10,12H,1,3,11H2,2,4H3
InChIKeyAJLODBHCVQXACJ-UHFFFAOYSA-N
XLogP4.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 20751930
[2-fluoro-4-[4-(3-methylbuta-1,3-dien-2-yloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 145261223
[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate
CID 123859722
[2-fluoro-4-(4-methoxyphenyl)phenyl] 2-methylprop-2-enoate;formaldehyde;2-methylprop-1-ene
CID 145389577
[4-[3,5-dimethyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 160953819
[2-fluoro-4-(3-fluoro-4-methoxyphenyl)phenyl] 2-methylprop-2-enoate
CID 129142995
[2-fluoro-4-(4-methylphenyl)phenyl] 2-methylprop-2-enoate
CID 118147418
[2-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]-3-(2-methylprop-2-enoxy)propyl] 2-methylprop-2-enoate
CID 167020426
[2-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
CID 126548046
[4-(3-fluoro-4-methylphenyl)phenyl] 2-methylprop-2-enoate
CID 121372601
[2-fluoro-4-[3-fluoro-4-(3-methylbuta-1,3-dien-2-yloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 139334672
2-[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethenyl 2-methylprop-2-enoate
CID 123687311

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 3-methylbut-3-enoate?
The IUPAC name of [2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 3-methylbut-3-enoate (CID 145418981) is [2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 3-methylbut-3-enoate.
What is the SMILES notation for [2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 3-methylbut-3-enoate?
The canonical SMILES for [2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 3-methylbut-3-enoate is C=C(C)CC(=O)Oc1ccc(-c2ccc(OC(=O)C(=C)C)cc2)cc1F.
What is the InChIKey of [2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 3-methylbut-3-enoate?
The InChIKey is AJLODBHCVQXACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FO4/c1-13(2)11-20(23)26-19-10-7-16(12-18(19)22)15-5-8-17(9-6-15)25-21(24)14(3)4/h5-10,12H,1,3,11H2,2,4H3.
What are the key properties of [2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 3-methylbut-3-enoate?
[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 3-methylbut-3-enoate has a molecular weight of 354.38 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 3-methylbut-3-enoate is sourced from PubChem (CID 145418981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).