[3-fluoro-4-[4-(oxan-2-yloxy)phenyl]phenyl] 2-methylprop-2-enoate

C21H21FO4 — CID 121338852

IUPAC[3-fluoro-4-[4-(oxan-2-yloxy)phenyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(OC3CCCCO3)cc2)c(F)c1
InChIInChI=1S/C21H21FO4/c1-14(2)21(23)26-17-10-11-18(19(22)13-17)15-6-8-16(9-7-15)25-20-5-3-4-12-24-20/h6-11,13,20H,1,3-5,12H2,2H3
InChIKeyMLDFPPIRQSVHDK-UHFFFAOYSA-N
MW356.39 g/mol
LogP4.88
Rot. Bonds5

About [3-fluoro-4-[4-(oxan-2-yloxy)phenyl]phenyl] 2-methylprop-2-enoate

[3-fluoro-4-[4-(oxan-2-yloxy)phenyl]phenyl] 2-methylprop-2-enoate (PubChem CID 121338852) has the molecular formula C21H21FO4 and a molecular weight of 356.39 g/mol. Its IUPAC name is [3-fluoro-4-[4-(oxan-2-yloxy)phenyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-fluoro-4-[4-(oxan-2-yloxy)phenyl]phenyl] 2-methylprop-2-enoate
PubChem CID121338852
Molecular FormulaC21H21FO4
Molecular Weight356.39 g/mol
Exact Mass356.14
IUPAC Name[3-fluoro-4-[4-(oxan-2-yloxy)phenyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(OC3CCCCO3)cc2)c(F)c1
InChIInChI=1S/C21H21FO4/c1-14(2)21(23)26-17-10-11-18(19(22)13-17)15-6-8-16(9-7-15)25-20-5-3-4-12-24-20/h6-11,13,20H,1,3-5,12H2,2H3
InChIKeyMLDFPPIRQSVHDK-UHFFFAOYSA-N
XLogP4.88
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 54.88
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[4-(oxan-2-yloxy)phenyl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [3-fluoro-4-[4-(oxan-2-yloxy)phenyl]phenyl] 2-methylprop-2-enoate (CID 121338852) is [3-fluoro-4-[4-(oxan-2-yloxy)phenyl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-fluoro-4-[4-(oxan-2-yloxy)phenyl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-fluoro-4-[4-(oxan-2-yloxy)phenyl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(-c2ccc(OC3CCCCO3)cc2)c(F)c1.
What is the InChIKey of [3-fluoro-4-[4-(oxan-2-yloxy)phenyl]phenyl] 2-methylprop-2-enoate?
The InChIKey is MLDFPPIRQSVHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FO4/c1-14(2)21(23)26-17-10-11-18(19(22)13-17)15-6-8-16(9-7-15)25-20-5-3-4-12-24-20/h6-11,13,20H,1,3-5,12H2,2H3.
What are the key properties of [3-fluoro-4-[4-(oxan-2-yloxy)phenyl]phenyl] 2-methylprop-2-enoate?
[3-fluoro-4-[4-(oxan-2-yloxy)phenyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 356.39 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[4-(oxan-2-yloxy)phenyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 121338852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).