4-[4-[2,3-difluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]phenyl]phenol

C25H24F2O2 — CID 22354182

IUPAC4-[4-[2,3-difluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]phenyl]phenol
SMILESCC(O)CCC/C=C/c1ccc(-c2ccc(-c3ccc(O)cc3)cc2)c(F)c1F
InChIInChI=1S/C25H24F2O2/c1-17(28)5-3-2-4-6-21-13-16-23(25(27)24(21)26)20-9-7-18(8-10-20)19-11-14-22(29)15-12-19/h4,6-17,28-29H,2-3,5H2,1H3/b6-4+
InChIKeyXJTLRSDXWKLXMG-GQCTYLIASA-N
MW394.46 g/mol
LogP6.57
Rot. Bonds7

About 4-[4-[2,3-difluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]phenyl]phenol

4-[4-[2,3-difluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]phenyl]phenol (PubChem CID 22354182) has the molecular formula C25H24F2O2 and a molecular weight of 394.46 g/mol. Its IUPAC name is 4-[4-[2,3-difluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]phenyl]phenol.

Molecular Properties

Compound Name4-[4-[2,3-difluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]phenyl]phenol
PubChem CID22354182
Molecular FormulaC25H24F2O2
Molecular Weight394.46 g/mol
Exact Mass394.17
IUPAC Name4-[4-[2,3-difluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]phenyl]phenol
SMILESCC(O)CCC/C=C/c1ccc(-c2ccc(-c3ccc(O)cc3)cc2)c(F)c1F
InChIInChI=1S/C25H24F2O2/c1-17(28)5-3-2-4-6-21-13-16-23(25(27)24(21)26)20-9-7-18(8-10-20)19-11-14-22(29)15-12-19/h4,6-17,28-29H,2-3,5H2,1H3/b6-4+
InChIKeyXJTLRSDXWKLXMG-GQCTYLIASA-N
XLogP6.57
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.46
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2,3-difluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]pyrimidin-5-ol
CID 19352710
7-[2,3-difluoro-4-(2-prop-2-enylquinoxalin-6-yl)phenyl]hept-6-en-2-ol
CID 70263046
5-[2,3-difluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]-1H-pyrimidin-2-one
CID 19352582
4-[2-[3-fluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]pyrimidin-5-yl]phenol
CID 19352655
2,3-difluoro-4-[6-[(E)-6-hydroxyhept-1-enyl]-3-pyridinyl]phenol
CID 19352550
(E)-7-[2,3-difluoro-4-(5-prop-2-enoxy-2-pyridinyl)phenyl]hept-6-en-2-ol
CID 70264356
7-[2,3-difluoro-4-(5-prop-2-enoxy-2-pyridinyl)phenyl]hept-6-en-2-ol
CID 70264361
7-[2,3-difluoro-4-(6-prop-2-enoxyquinolin-2-yl)phenyl]hept-6-en-2-ol
CID 70260925
2,3-difluoro-4-[6-[4-(6-hydroxyhept-1-enyl)phenyl]-3-pyridinyl]phenol
CID 54157007
(E)-7-[2,3-difluoro-4-(7-prop-2-enoxyisoquinolin-3-yl)phenyl]hept-6-en-2-ol
CID 70264495
4-[2,3-difluoro-4-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]phenyl]phenol
CID 70260854
7-[6-(2,3-difluoro-4-prop-2-enoxyphenyl)quinazolin-2-yl]hept-6-en-2-ol
CID 70260867

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2,3-difluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]phenyl]phenol?
The IUPAC name of 4-[4-[2,3-difluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]phenyl]phenol (CID 22354182) is 4-[4-[2,3-difluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]phenyl]phenol.
What is the SMILES notation for 4-[4-[2,3-difluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]phenyl]phenol?
The canonical SMILES for 4-[4-[2,3-difluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]phenyl]phenol is CC(O)CCC/C=C/c1ccc(-c2ccc(-c3ccc(O)cc3)cc2)c(F)c1F.
What is the InChIKey of 4-[4-[2,3-difluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]phenyl]phenol?
The InChIKey is XJTLRSDXWKLXMG-GQCTYLIASA-N. The full InChI is InChI=1S/C25H24F2O2/c1-17(28)5-3-2-4-6-21-13-16-23(25(27)24(21)26)20-9-7-18(8-10-20)19-11-14-22(29)15-12-19/h4,6-17,28-29H,2-3,5H2,1H3/b6-4+.
What are the key properties of 4-[4-[2,3-difluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]phenyl]phenol?
4-[4-[2,3-difluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]phenyl]phenol has a molecular weight of 394.46 g/mol, XLogP of 6.57, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2,3-difluoro-4-[(E)-6-hydroxyhept-1-enyl]phenyl]phenyl]phenol is sourced from PubChem (CID 22354182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).