1-fluoro-4-[[5-[(E)-2-[4-(methylamino)phenyl]ethenyl]-2-pyridinyl]oxy]butane-2,3-diol

C18H21FN2O3 — CID 59547095

IUPAC1-fluoro-4-[[5-[(E)-2-[4-(methylamino)phenyl]ethenyl]-2-pyridinyl]oxy]butane-2,3-diol
SMILESCNc1ccc(/C=C/c2ccc(OCC(O)C(O)CF)nc2)cc1
InChIInChI=1S/C18H21FN2O3/c1-20-15-7-4-13(5-8-15)2-3-14-6-9-18(21-11-14)24-12-17(23)16(22)10-19/h2-9,11,16-17,20,22-23H,10,12H2,1H3/b3-2+
InChIKeyXZWVZRQOCDMIBO-NSCUHMNNSA-N
MW332.38 g/mol
LogP2.36
Rot. Bonds8

About 1-fluoro-4-[[5-[(E)-2-[4-(methylamino)phenyl]ethenyl]-2-pyridinyl]oxy]butane-2,3-diol

1-fluoro-4-[[5-[(E)-2-[4-(methylamino)phenyl]ethenyl]-2-pyridinyl]oxy]butane-2,3-diol (PubChem CID 59547095) has the molecular formula C18H21FN2O3 and a molecular weight of 332.38 g/mol. Its IUPAC name is 1-fluoro-4-[[5-[(E)-2-[4-(methylamino)phenyl]ethenyl]-2-pyridinyl]oxy]butane-2,3-diol.

Molecular Properties

Compound Name1-fluoro-4-[[5-[(E)-2-[4-(methylamino)phenyl]ethenyl]-2-pyridinyl]oxy]butane-2,3-diol
PubChem CID59547095
Molecular FormulaC18H21FN2O3
Molecular Weight332.38 g/mol
Exact Mass332.15
IUPAC Name1-fluoro-4-[[5-[(E)-2-[4-(methylamino)phenyl]ethenyl]-2-pyridinyl]oxy]butane-2,3-diol
SMILESCNc1ccc(/C=C/c2ccc(OCC(O)C(O)CF)nc2)cc1
InChIInChI=1S/C18H21FN2O3/c1-20-15-7-4-13(5-8-15)2-3-14-6-9-18(21-11-14)24-12-17(23)16(22)10-19/h2-9,11,16-17,20,22-23H,10,12H2,1H3/b3-2+
InChIKeyXZWVZRQOCDMIBO-NSCUHMNNSA-N
XLogP2.36
TPSA74.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[[5-[(E)-2-[4-(methylamino)phenyl]ethenyl]-2-pyridinyl]oxy]butane-2,3-diol?
The IUPAC name of 1-fluoro-4-[[5-[(E)-2-[4-(methylamino)phenyl]ethenyl]-2-pyridinyl]oxy]butane-2,3-diol (CID 59547095) is 1-fluoro-4-[[5-[(E)-2-[4-(methylamino)phenyl]ethenyl]-2-pyridinyl]oxy]butane-2,3-diol.
What is the SMILES notation for 1-fluoro-4-[[5-[(E)-2-[4-(methylamino)phenyl]ethenyl]-2-pyridinyl]oxy]butane-2,3-diol?
The canonical SMILES for 1-fluoro-4-[[5-[(E)-2-[4-(methylamino)phenyl]ethenyl]-2-pyridinyl]oxy]butane-2,3-diol is CNc1ccc(/C=C/c2ccc(OCC(O)C(O)CF)nc2)cc1.
What is the InChIKey of 1-fluoro-4-[[5-[(E)-2-[4-(methylamino)phenyl]ethenyl]-2-pyridinyl]oxy]butane-2,3-diol?
The InChIKey is XZWVZRQOCDMIBO-NSCUHMNNSA-N. The full InChI is InChI=1S/C18H21FN2O3/c1-20-15-7-4-13(5-8-15)2-3-14-6-9-18(21-11-14)24-12-17(23)16(22)10-19/h2-9,11,16-17,20,22-23H,10,12H2,1H3/b3-2+.
What are the key properties of 1-fluoro-4-[[5-[(E)-2-[4-(methylamino)phenyl]ethenyl]-2-pyridinyl]oxy]butane-2,3-diol?
1-fluoro-4-[[5-[(E)-2-[4-(methylamino)phenyl]ethenyl]-2-pyridinyl]oxy]butane-2,3-diol has a molecular weight of 332.38 g/mol, XLogP of 2.36, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[[5-[(E)-2-[4-(methylamino)phenyl]ethenyl]-2-pyridinyl]oxy]butane-2,3-diol is sourced from PubChem (CID 59547095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).