4-[[3-[(5-cyclopropyl-2-pyridinyl)oxy]phenyl]methylidene]cyclohexan-1-one

C21H21NO2 — CID 89463374

IUPAC4-[[3-[(5-cyclopropyl-2-pyridinyl)oxy]phenyl]methylidene]cyclohexan-1-one
SMILESO=C1CCC(=Cc2cccc(Oc3ccc(C4CC4)cn3)c2)CC1
InChIInChI=1S/C21H21NO2/c23-19-9-4-15(5-10-19)12-16-2-1-3-20(13-16)24-21-11-8-18(14-22-21)17-6-7-17/h1-3,8,11-14,17H,4-7,9-10H2
InChIKeySCVJMQPSNMJCOU-UHFFFAOYSA-N
MW319.40 g/mol
LogP5.28
Rot. Bonds4

About 4-[[3-[(5-cyclopropyl-2-pyridinyl)oxy]phenyl]methylidene]cyclohexan-1-one

4-[[3-[(5-cyclopropyl-2-pyridinyl)oxy]phenyl]methylidene]cyclohexan-1-one (PubChem CID 89463374) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is 4-[[3-[(5-cyclopropyl-2-pyridinyl)oxy]phenyl]methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name4-[[3-[(5-cyclopropyl-2-pyridinyl)oxy]phenyl]methylidene]cyclohexan-1-one
PubChem CID89463374
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name4-[[3-[(5-cyclopropyl-2-pyridinyl)oxy]phenyl]methylidene]cyclohexan-1-one
SMILESO=C1CCC(=Cc2cccc(Oc3ccc(C4CC4)cn3)c2)CC1
InChIInChI=1S/C21H21NO2/c23-19-9-4-15(5-10-19)12-16-2-1-3-20(13-16)24-21-11-8-18(14-22-21)17-6-7-17/h1-3,8,11-14,17H,4-7,9-10H2
InChIKeySCVJMQPSNMJCOU-UHFFFAOYSA-N
XLogP5.28
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.40
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(5-cyclopropyl-2-pyridinyl)oxy]phenyl]methylidene]cyclohexan-1-one?
The IUPAC name of 4-[[3-[(5-cyclopropyl-2-pyridinyl)oxy]phenyl]methylidene]cyclohexan-1-one (CID 89463374) is 4-[[3-[(5-cyclopropyl-2-pyridinyl)oxy]phenyl]methylidene]cyclohexan-1-one.
What is the SMILES notation for 4-[[3-[(5-cyclopropyl-2-pyridinyl)oxy]phenyl]methylidene]cyclohexan-1-one?
The canonical SMILES for 4-[[3-[(5-cyclopropyl-2-pyridinyl)oxy]phenyl]methylidene]cyclohexan-1-one is O=C1CCC(=Cc2cccc(Oc3ccc(C4CC4)cn3)c2)CC1.
What is the InChIKey of 4-[[3-[(5-cyclopropyl-2-pyridinyl)oxy]phenyl]methylidene]cyclohexan-1-one?
The InChIKey is SCVJMQPSNMJCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2/c23-19-9-4-15(5-10-19)12-16-2-1-3-20(13-16)24-21-11-8-18(14-22-21)17-6-7-17/h1-3,8,11-14,17H,4-7,9-10H2.
What are the key properties of 4-[[3-[(5-cyclopropyl-2-pyridinyl)oxy]phenyl]methylidene]cyclohexan-1-one?
4-[[3-[(5-cyclopropyl-2-pyridinyl)oxy]phenyl]methylidene]cyclohexan-1-one has a molecular weight of 319.40 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(5-cyclopropyl-2-pyridinyl)oxy]phenyl]methylidene]cyclohexan-1-one is sourced from PubChem (CID 89463374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).