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

C18H19F2NO2 — CID 19352550

IUPAC2,3-difluoro-4-[6-[(E)-6-hydroxyhept-1-enyl]-3-pyridinyl]phenol
SMILESCC(O)CCC/C=C/c1ccc(-c2ccc(O)c(F)c2F)cn1
InChIInChI=1S/C18H19F2NO2/c1-12(22)5-3-2-4-6-14-8-7-13(11-21-14)15-9-10-16(23)18(20)17(15)19/h4,6-12,22-23H,2-3,5H2,1H3/b6-4+
InChIKeyVLBPNAKWCIPZJG-GQCTYLIASA-N
MW319.35 g/mol
LogP4.30
Rot. Bonds6

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

2,3-difluoro-4-[6-[(E)-6-hydroxyhept-1-enyl]-3-pyridinyl]phenol (PubChem CID 19352550) has the molecular formula C18H19F2NO2 and a molecular weight of 319.35 g/mol. Its IUPAC name is 2,3-difluoro-4-[6-[(E)-6-hydroxyhept-1-enyl]-3-pyridinyl]phenol.

Molecular Properties

Compound Name2,3-difluoro-4-[6-[(E)-6-hydroxyhept-1-enyl]-3-pyridinyl]phenol
PubChem CID19352550
Molecular FormulaC18H19F2NO2
Molecular Weight319.35 g/mol
Exact Mass319.14
IUPAC Name2,3-difluoro-4-[6-[(E)-6-hydroxyhept-1-enyl]-3-pyridinyl]phenol
SMILESCC(O)CCC/C=C/c1ccc(-c2ccc(O)c(F)c2F)cn1
InChIInChI=1S/C18H19F2NO2/c1-12(22)5-3-2-4-6-14-8-7-13(11-21-14)15-9-10-16(23)18(20)17(15)19/h4,6-12,22-23H,2-3,5H2,1H3/b6-4+
InChIKeyVLBPNAKWCIPZJG-GQCTYLIASA-N
XLogP4.30
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[6-[(E)-6-hydroxyhept-1-enyl]-3-pyridinyl]phenol?
The IUPAC name of 2,3-difluoro-4-[6-[(E)-6-hydroxyhept-1-enyl]-3-pyridinyl]phenol (CID 19352550) is 2,3-difluoro-4-[6-[(E)-6-hydroxyhept-1-enyl]-3-pyridinyl]phenol.
What is the SMILES notation for 2,3-difluoro-4-[6-[(E)-6-hydroxyhept-1-enyl]-3-pyridinyl]phenol?
The canonical SMILES for 2,3-difluoro-4-[6-[(E)-6-hydroxyhept-1-enyl]-3-pyridinyl]phenol is CC(O)CCC/C=C/c1ccc(-c2ccc(O)c(F)c2F)cn1.
What is the InChIKey of 2,3-difluoro-4-[6-[(E)-6-hydroxyhept-1-enyl]-3-pyridinyl]phenol?
The InChIKey is VLBPNAKWCIPZJG-GQCTYLIASA-N. The full InChI is InChI=1S/C18H19F2NO2/c1-12(22)5-3-2-4-6-14-8-7-13(11-21-14)15-9-10-16(23)18(20)17(15)19/h4,6-12,22-23H,2-3,5H2,1H3/b6-4+.
What are the key properties of 2,3-difluoro-4-[6-[(E)-6-hydroxyhept-1-enyl]-3-pyridinyl]phenol?
2,3-difluoro-4-[6-[(E)-6-hydroxyhept-1-enyl]-3-pyridinyl]phenol has a molecular weight of 319.35 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-[6-[(E)-6-hydroxyhept-1-enyl]-3-pyridinyl]phenol is sourced from PubChem (CID 19352550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).