(2E,6E)-2,6-bis[(2,6-difluoro-4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one

C22H18F4O5 — CID 73331441

IUPAC(2E,6E)-2,6-bis[(2,6-difluoro-4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
SMILESCOc1c(O)cc(F)c(/C=C2\CCC/C(=C\c3c(F)cc(O)c(OC)c3F)C2=O)c1F
InChIInChI=1S/C22H18F4O5/c1-30-21-16(27)8-14(23)12(18(21)25)6-10-4-3-5-11(20(10)29)7-13-15(24)9-17(28)22(31-2)19(13)26/h6-9,27-28H,3-5H2,1-2H3/b10-6+,11-7+
InChIKeyJEQMOBYHEQCYJY-JMQWPVDRSA-N
MW438.37 g/mol
LogP4.89
Rot. Bonds4

About (2E,6E)-2,6-bis[(2,6-difluoro-4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one

(2E,6E)-2,6-bis[(2,6-difluoro-4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one (PubChem CID 73331441) has the molecular formula C22H18F4O5 and a molecular weight of 438.37 g/mol. Its IUPAC name is (2E,6E)-2,6-bis[(2,6-difluoro-4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-2,6-bis[(2,6-difluoro-4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
PubChem CID73331441
Molecular FormulaC22H18F4O5
Molecular Weight438.37 g/mol
Exact Mass438.11
IUPAC Name(2E,6E)-2,6-bis[(2,6-difluoro-4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
SMILESCOc1c(O)cc(F)c(/C=C2\CCC/C(=C\c3c(F)cc(O)c(OC)c3F)C2=O)c1F
InChIInChI=1S/C22H18F4O5/c1-30-21-16(27)8-14(23)12(18(21)25)6-10-4-3-5-11(20(10)29)7-13-15(24)9-17(28)22(31-2)19(13)26/h6-9,27-28H,3-5H2,1-2H3/b10-6+,11-7+
InChIKeyJEQMOBYHEQCYJY-JMQWPVDRSA-N
XLogP4.89
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.37
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,6E)-2,6-bis[(2,6-difluoro-4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one?
The IUPAC name of (2E,6E)-2,6-bis[(2,6-difluoro-4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one (CID 73331441) is (2E,6E)-2,6-bis[(2,6-difluoro-4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one.
What is the SMILES notation for (2E,6E)-2,6-bis[(2,6-difluoro-4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one?
The canonical SMILES for (2E,6E)-2,6-bis[(2,6-difluoro-4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one is COc1c(O)cc(F)c(/C=C2\CCC/C(=C\c3c(F)cc(O)c(OC)c3F)C2=O)c1F.
What is the InChIKey of (2E,6E)-2,6-bis[(2,6-difluoro-4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one?
The InChIKey is JEQMOBYHEQCYJY-JMQWPVDRSA-N. The full InChI is InChI=1S/C22H18F4O5/c1-30-21-16(27)8-14(23)12(18(21)25)6-10-4-3-5-11(20(10)29)7-13-15(24)9-17(28)22(31-2)19(13)26/h6-9,27-28H,3-5H2,1-2H3/b10-6+,11-7+.
What are the key properties of (2E,6E)-2,6-bis[(2,6-difluoro-4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one?
(2E,6E)-2,6-bis[(2,6-difluoro-4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one has a molecular weight of 438.37 g/mol, XLogP of 4.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-2,6-bis[(2,6-difluoro-4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 73331441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).