(E)-1-(1-adamantyl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one

C24H22F4O3 — CID 19571233

IUPAC(E)-1-(1-adamantyl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(COc2c(F)c(F)cc(F)c2F)o1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H22F4O3/c25-18-8-19(26)22(28)23(21(18)27)30-12-17-2-1-16(31-17)3-4-20(29)24-9-13-5-14(10-24)7-15(6-13)11-24/h1-4,8,13-15H,5-7,9-12H2/b4-3+
InChIKeyZQXYVLIDKNPOMH-ONEGZZNKSA-N
MW434.43 g/mol
LogP6.21
Rot. Bonds6

About (E)-1-(1-adamantyl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one

(E)-1-(1-adamantyl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one (PubChem CID 19571233) has the molecular formula C24H22F4O3 and a molecular weight of 434.43 g/mol. Its IUPAC name is (E)-1-(1-adamantyl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1-adamantyl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
PubChem CID19571233
Molecular FormulaC24H22F4O3
Molecular Weight434.43 g/mol
Exact Mass434.15
IUPAC Name(E)-1-(1-adamantyl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(COc2c(F)c(F)cc(F)c2F)o1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H22F4O3/c25-18-8-19(26)22(28)23(21(18)27)30-12-17-2-1-16(31-17)3-4-20(29)24-9-13-5-14(10-24)7-15(6-13)11-24/h1-4,8,13-15H,5-7,9-12H2/b4-3+
InChIKeyZQXYVLIDKNPOMH-ONEGZZNKSA-N
XLogP6.21
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.43
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(1-adamantyl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(1-adamantyl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one (CID 19571233) is (E)-1-(1-adamantyl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1-adamantyl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(1-adamantyl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one is O=C(/C=C/c1ccc(COc2c(F)c(F)cc(F)c2F)o1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (E)-1-(1-adamantyl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The InChIKey is ZQXYVLIDKNPOMH-ONEGZZNKSA-N. The full InChI is InChI=1S/C24H22F4O3/c25-18-8-19(26)22(28)23(21(18)27)30-12-17-2-1-16(31-17)3-4-20(29)24-9-13-5-14(10-24)7-15(6-13)11-24/h1-4,8,13-15H,5-7,9-12H2/b4-3+.
What are the key properties of (E)-1-(1-adamantyl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
(E)-1-(1-adamantyl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one has a molecular weight of 434.43 g/mol, XLogP of 6.21, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-adamantyl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 19571233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).