4-[2-[2-(2,4-difluorohexan-3-yloxy)phenyl]pyrimidin-5-yl]phenol

C22H22F2N2O2 — CID 139794395

IUPAC4-[2-[2-(2,4-difluorohexan-3-yloxy)phenyl]pyrimidin-5-yl]phenol
SMILESCCC(F)C(Oc1ccccc1-c1ncc(-c2ccc(O)cc2)cn1)C(C)F
InChIInChI=1S/C22H22F2N2O2/c1-3-19(24)21(14(2)23)28-20-7-5-4-6-18(20)22-25-12-16(13-26-22)15-8-10-17(27)11-9-15/h4-14,19,21,27H,3H2,1-2H3
InChIKeyPPWNAUXEGYKANE-UHFFFAOYSA-N
MW384.43 g/mol
LogP5.37
Rot. Bonds7

About 4-[2-[2-(2,4-difluorohexan-3-yloxy)phenyl]pyrimidin-5-yl]phenol

4-[2-[2-(2,4-difluorohexan-3-yloxy)phenyl]pyrimidin-5-yl]phenol (PubChem CID 139794395) has the molecular formula C22H22F2N2O2 and a molecular weight of 384.43 g/mol. Its IUPAC name is 4-[2-[2-(2,4-difluorohexan-3-yloxy)phenyl]pyrimidin-5-yl]phenol.

Molecular Properties

Compound Name4-[2-[2-(2,4-difluorohexan-3-yloxy)phenyl]pyrimidin-5-yl]phenol
PubChem CID139794395
Molecular FormulaC22H22F2N2O2
Molecular Weight384.43 g/mol
Exact Mass384.16
IUPAC Name4-[2-[2-(2,4-difluorohexan-3-yloxy)phenyl]pyrimidin-5-yl]phenol
SMILESCCC(F)C(Oc1ccccc1-c1ncc(-c2ccc(O)cc2)cn1)C(C)F
InChIInChI=1S/C22H22F2N2O2/c1-3-19(24)21(14(2)23)28-20-7-5-4-6-18(20)22-25-12-16(13-26-22)15-8-10-17(27)11-9-15/h4-14,19,21,27H,3H2,1-2H3
InChIKeyPPWNAUXEGYKANE-UHFFFAOYSA-N
XLogP5.37
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.43
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(2,4-difluorohexan-3-yloxy)phenyl]pyrimidin-5-yl]phenol?
The IUPAC name of 4-[2-[2-(2,4-difluorohexan-3-yloxy)phenyl]pyrimidin-5-yl]phenol (CID 139794395) is 4-[2-[2-(2,4-difluorohexan-3-yloxy)phenyl]pyrimidin-5-yl]phenol.
What is the SMILES notation for 4-[2-[2-(2,4-difluorohexan-3-yloxy)phenyl]pyrimidin-5-yl]phenol?
The canonical SMILES for 4-[2-[2-(2,4-difluorohexan-3-yloxy)phenyl]pyrimidin-5-yl]phenol is CCC(F)C(Oc1ccccc1-c1ncc(-c2ccc(O)cc2)cn1)C(C)F.
What is the InChIKey of 4-[2-[2-(2,4-difluorohexan-3-yloxy)phenyl]pyrimidin-5-yl]phenol?
The InChIKey is PPWNAUXEGYKANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N2O2/c1-3-19(24)21(14(2)23)28-20-7-5-4-6-18(20)22-25-12-16(13-26-22)15-8-10-17(27)11-9-15/h4-14,19,21,27H,3H2,1-2H3.
What are the key properties of 4-[2-[2-(2,4-difluorohexan-3-yloxy)phenyl]pyrimidin-5-yl]phenol?
4-[2-[2-(2,4-difluorohexan-3-yloxy)phenyl]pyrimidin-5-yl]phenol has a molecular weight of 384.43 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(2,4-difluorohexan-3-yloxy)phenyl]pyrimidin-5-yl]phenol is sourced from PubChem (CID 139794395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).