[4-[4-(1,2-dihydroxy-2-methylpropyl)-3-fluorophenyl]phenyl] 2-methylprop-2-enoate

C20H21FO4 — CID 129089830

IUPAC[4-[4-(1,2-dihydroxy-2-methylpropyl)-3-fluorophenyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(C(O)C(C)(C)O)c(F)c2)cc1
InChIInChI=1S/C20H21FO4/c1-12(2)19(23)25-15-8-5-13(6-9-15)14-7-10-16(17(21)11-14)18(22)20(3,4)24/h5-11,18,22,24H,1H2,2-4H3
InChIKeyAHZLVJIMXJBFIF-UHFFFAOYSA-N
MW344.38 g/mol
LogP3.78
Rot. Bonds5

About [4-[4-(1,2-dihydroxy-2-methylpropyl)-3-fluorophenyl]phenyl] 2-methylprop-2-enoate

[4-[4-(1,2-dihydroxy-2-methylpropyl)-3-fluorophenyl]phenyl] 2-methylprop-2-enoate (PubChem CID 129089830) has the molecular formula C20H21FO4 and a molecular weight of 344.38 g/mol. Its IUPAC name is [4-[4-(1,2-dihydroxy-2-methylpropyl)-3-fluorophenyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[4-(1,2-dihydroxy-2-methylpropyl)-3-fluorophenyl]phenyl] 2-methylprop-2-enoate
PubChem CID129089830
Molecular FormulaC20H21FO4
Molecular Weight344.38 g/mol
Exact Mass344.14
IUPAC Name[4-[4-(1,2-dihydroxy-2-methylpropyl)-3-fluorophenyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(C(O)C(C)(C)O)c(F)c2)cc1
InChIInChI=1S/C20H21FO4/c1-12(2)19(23)25-15-8-5-13(6-9-15)14-7-10-16(17(21)11-14)18(22)20(3,4)24/h5-11,18,22,24H,1H2,2-4H3
InChIKeyAHZLVJIMXJBFIF-UHFFFAOYSA-N
XLogP3.78
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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
[4-(3-fluoro-4-methylphenyl)phenyl] 2-methylprop-2-enoate
CID 121372601
[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate
CID 123859722
[4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 139541987
[4-[2-fluoro-4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 126595774
[4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 135130145
[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 3-methylbut-3-enoate
CID 145418981
[3-fluoro-4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate
CID 134268782
[2-fluoro-4-[4-(3-methylbuta-1,3-dien-2-yloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 145261223
[4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;methane
CID 157390432
[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-[4-[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 169027213

Frequently Asked Questions

What is the IUPAC name of [4-[4-(1,2-dihydroxy-2-methylpropyl)-3-fluorophenyl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[4-(1,2-dihydroxy-2-methylpropyl)-3-fluorophenyl]phenyl] 2-methylprop-2-enoate (CID 129089830) is [4-[4-(1,2-dihydroxy-2-methylpropyl)-3-fluorophenyl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[4-(1,2-dihydroxy-2-methylpropyl)-3-fluorophenyl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[4-(1,2-dihydroxy-2-methylpropyl)-3-fluorophenyl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(-c2ccc(C(O)C(C)(C)O)c(F)c2)cc1.
What is the InChIKey of [4-[4-(1,2-dihydroxy-2-methylpropyl)-3-fluorophenyl]phenyl] 2-methylprop-2-enoate?
The InChIKey is AHZLVJIMXJBFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FO4/c1-12(2)19(23)25-15-8-5-13(6-9-15)14-7-10-16(17(21)11-14)18(22)20(3,4)24/h5-11,18,22,24H,1H2,2-4H3.
What are the key properties of [4-[4-(1,2-dihydroxy-2-methylpropyl)-3-fluorophenyl]phenyl] 2-methylprop-2-enoate?
[4-[4-(1,2-dihydroxy-2-methylpropyl)-3-fluorophenyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 344.38 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(1,2-dihydroxy-2-methylpropyl)-3-fluorophenyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 129089830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).