6-[4-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]phenyl]-4-methylhexan-2-one

C22H27NO3 — CID 58369078

IUPAC6-[4-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]phenyl]-4-methylhexan-2-one
SMILESCC(=O)CC(C)CCc1ccc(Oc2ccc(OCC3CC3)nc2)cc1
InChIInChI=1S/C22H27NO3/c1-16(13-17(2)24)3-4-18-7-9-20(10-8-18)26-21-11-12-22(23-14-21)25-15-19-5-6-19/h7-12,14,16,19H,3-6,13,15H2,1-2H3
InChIKeyHNUKSZHVOZJOCP-UHFFFAOYSA-N
MW353.46 g/mol
LogP5.21
Rot. Bonds10

About 6-[4-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]phenyl]-4-methylhexan-2-one

6-[4-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]phenyl]-4-methylhexan-2-one (PubChem CID 58369078) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 6-[4-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]phenyl]-4-methylhexan-2-one.

Molecular Properties

Compound Name6-[4-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]phenyl]-4-methylhexan-2-one
PubChem CID58369078
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name6-[4-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]phenyl]-4-methylhexan-2-one
SMILESCC(=O)CC(C)CCc1ccc(Oc2ccc(OCC3CC3)nc2)cc1
InChIInChI=1S/C22H27NO3/c1-16(13-17(2)24)3-4-18-7-9-20(10-8-18)26-21-11-12-22(23-14-21)25-15-19-5-6-19/h7-12,14,16,19H,3-6,13,15H2,1-2H3
InChIKeyHNUKSZHVOZJOCP-UHFFFAOYSA-N
XLogP5.21
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.46
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]phenyl]-4-methylhexan-2-one?
The IUPAC name of 6-[4-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]phenyl]-4-methylhexan-2-one (CID 58369078) is 6-[4-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]phenyl]-4-methylhexan-2-one.
What is the SMILES notation for 6-[4-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]phenyl]-4-methylhexan-2-one?
The canonical SMILES for 6-[4-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]phenyl]-4-methylhexan-2-one is CC(=O)CC(C)CCc1ccc(Oc2ccc(OCC3CC3)nc2)cc1.
What is the InChIKey of 6-[4-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]phenyl]-4-methylhexan-2-one?
The InChIKey is HNUKSZHVOZJOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-16(13-17(2)24)3-4-18-7-9-20(10-8-18)26-21-11-12-22(23-14-21)25-15-19-5-6-19/h7-12,14,16,19H,3-6,13,15H2,1-2H3.
What are the key properties of 6-[4-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]phenyl]-4-methylhexan-2-one?
6-[4-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]phenyl]-4-methylhexan-2-one has a molecular weight of 353.46 g/mol, XLogP of 5.21, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[6-(cyclopropylmethoxy)-3-pyridinyl]oxy]phenyl]-4-methylhexan-2-one is sourced from PubChem (CID 58369078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).