methyl (E)-3-[4-(1-adamantyl)-2-fluorophenoxy]prop-2-enoate

C20H23FO3 — CID 142736361

IUPACmethyl (E)-3-[4-(1-adamantyl)-2-fluorophenoxy]prop-2-enoate
SMILESCOC(=O)/C=C/Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C20H23FO3/c1-23-19(22)4-5-24-18-3-2-16(9-17(18)21)20-10-13-6-14(11-20)8-15(7-13)12-20/h2-5,9,13-15H,6-8,10-12H2,1H3/b5-4+
InChIKeyBQMILVQDLYOELB-SNAWJCMRSA-N
MW330.40 g/mol
LogP4.36
Rot. Bonds4

About methyl (E)-3-[4-(1-adamantyl)-2-fluorophenoxy]prop-2-enoate

methyl (E)-3-[4-(1-adamantyl)-2-fluorophenoxy]prop-2-enoate (PubChem CID 142736361) has the molecular formula C20H23FO3 and a molecular weight of 330.40 g/mol. Its IUPAC name is methyl (E)-3-[4-(1-adamantyl)-2-fluorophenoxy]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-(1-adamantyl)-2-fluorophenoxy]prop-2-enoate
PubChem CID142736361
Molecular FormulaC20H23FO3
Molecular Weight330.40 g/mol
Exact Mass330.16
IUPAC Namemethyl (E)-3-[4-(1-adamantyl)-2-fluorophenoxy]prop-2-enoate
SMILESCOC(=O)/C=C/Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C20H23FO3/c1-23-19(22)4-5-24-18-3-2-16(9-17(18)21)20-10-13-6-14(11-20)8-15(7-13)12-20/h2-5,9,13-15H,6-8,10-12H2,1H3/b5-4+
InChIKeyBQMILVQDLYOELB-SNAWJCMRSA-N
XLogP4.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-(1-adamantyl)-2-fluorophenoxy]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-(1-adamantyl)-2-fluorophenoxy]prop-2-enoate (CID 142736361) is methyl (E)-3-[4-(1-adamantyl)-2-fluorophenoxy]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-(1-adamantyl)-2-fluorophenoxy]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-(1-adamantyl)-2-fluorophenoxy]prop-2-enoate is COC(=O)/C=C/Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1F.
What is the InChIKey of methyl (E)-3-[4-(1-adamantyl)-2-fluorophenoxy]prop-2-enoate?
The InChIKey is BQMILVQDLYOELB-SNAWJCMRSA-N. The full InChI is InChI=1S/C20H23FO3/c1-23-19(22)4-5-24-18-3-2-16(9-17(18)21)20-10-13-6-14(11-20)8-15(7-13)12-20/h2-5,9,13-15H,6-8,10-12H2,1H3/b5-4+.
What are the key properties of methyl (E)-3-[4-(1-adamantyl)-2-fluorophenoxy]prop-2-enoate?
methyl (E)-3-[4-(1-adamantyl)-2-fluorophenoxy]prop-2-enoate has a molecular weight of 330.40 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-(1-adamantyl)-2-fluorophenoxy]prop-2-enoate is sourced from PubChem (CID 142736361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).