2-[(4-pyridin-4-ylphenyl)methylidene]cyclohexan-1-one

C18H17NO — CID 175427609

IUPAC2-[(4-pyridin-4-ylphenyl)methylidene]cyclohexan-1-one
SMILESO=C1CCCCC1=Cc1ccc(-c2ccncc2)cc1
InChIInChI=1S/C18H17NO/c20-18-4-2-1-3-17(18)13-14-5-7-15(8-6-14)16-9-11-19-12-10-16/h5-13H,1-4H2
InChIKeyRJKXWCAFKAWYIM-UHFFFAOYSA-N
MW263.34 g/mol
LogP4.28
Rot. Bonds2

About 2-[(4-pyridin-4-ylphenyl)methylidene]cyclohexan-1-one

2-[(4-pyridin-4-ylphenyl)methylidene]cyclohexan-1-one (PubChem CID 175427609) has the molecular formula C18H17NO and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-[(4-pyridin-4-ylphenyl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name2-[(4-pyridin-4-ylphenyl)methylidene]cyclohexan-1-one
PubChem CID175427609
Molecular FormulaC18H17NO
Molecular Weight263.34 g/mol
Exact Mass263.13
IUPAC Name2-[(4-pyridin-4-ylphenyl)methylidene]cyclohexan-1-one
SMILESO=C1CCCCC1=Cc1ccc(-c2ccncc2)cc1
InChIInChI=1S/C18H17NO/c20-18-4-2-1-3-17(18)13-14-5-7-15(8-6-14)16-9-11-19-12-10-16/h5-13H,1-4H2
InChIKeyRJKXWCAFKAWYIM-UHFFFAOYSA-N
XLogP4.28
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-pyridin-4-ylphenyl)methylidene]cyclohexan-1-one?
The IUPAC name of 2-[(4-pyridin-4-ylphenyl)methylidene]cyclohexan-1-one (CID 175427609) is 2-[(4-pyridin-4-ylphenyl)methylidene]cyclohexan-1-one.
What is the SMILES notation for 2-[(4-pyridin-4-ylphenyl)methylidene]cyclohexan-1-one?
The canonical SMILES for 2-[(4-pyridin-4-ylphenyl)methylidene]cyclohexan-1-one is O=C1CCCCC1=Cc1ccc(-c2ccncc2)cc1.
What is the InChIKey of 2-[(4-pyridin-4-ylphenyl)methylidene]cyclohexan-1-one?
The InChIKey is RJKXWCAFKAWYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO/c20-18-4-2-1-3-17(18)13-14-5-7-15(8-6-14)16-9-11-19-12-10-16/h5-13H,1-4H2.
What are the key properties of 2-[(4-pyridin-4-ylphenyl)methylidene]cyclohexan-1-one?
2-[(4-pyridin-4-ylphenyl)methylidene]cyclohexan-1-one has a molecular weight of 263.34 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-pyridin-4-ylphenyl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 175427609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).