1-[5-[(2-methylphenyl)methoxymethyl]-2-pyridinyl]-5-(oxan-4-yl)pentan-1-one

C24H31NO3 — CID 123662749

IUPAC1-[5-[(2-methylphenyl)methoxymethyl]-2-pyridinyl]-5-(oxan-4-yl)pentan-1-one
SMILESCc1ccccc1COCc1ccc(C(=O)CCCCC2CCOCC2)nc1
InChIInChI=1S/C24H31NO3/c1-19-6-2-4-8-22(19)18-28-17-21-10-11-23(25-16-21)24(26)9-5-3-7-20-12-14-27-15-13-20/h2,4,6,8,10-11,16,20H,3,5,7,9,12-15,17-18H2,1H3
InChIKeyDXFCGXJYBQYSSA-UHFFFAOYSA-N
MW381.52 g/mol
LogP5.28
Rot. Bonds10

About 1-[5-[(2-methylphenyl)methoxymethyl]-2-pyridinyl]-5-(oxan-4-yl)pentan-1-one

1-[5-[(2-methylphenyl)methoxymethyl]-2-pyridinyl]-5-(oxan-4-yl)pentan-1-one (PubChem CID 123662749) has the molecular formula C24H31NO3 and a molecular weight of 381.52 g/mol. Its IUPAC name is 1-[5-[(2-methylphenyl)methoxymethyl]-2-pyridinyl]-5-(oxan-4-yl)pentan-1-one.

Molecular Properties

Compound Name1-[5-[(2-methylphenyl)methoxymethyl]-2-pyridinyl]-5-(oxan-4-yl)pentan-1-one
PubChem CID123662749
Molecular FormulaC24H31NO3
Molecular Weight381.52 g/mol
Exact Mass381.23
IUPAC Name1-[5-[(2-methylphenyl)methoxymethyl]-2-pyridinyl]-5-(oxan-4-yl)pentan-1-one
SMILESCc1ccccc1COCc1ccc(C(=O)CCCCC2CCOCC2)nc1
InChIInChI=1S/C24H31NO3/c1-19-6-2-4-8-22(19)18-28-17-21-10-11-23(25-16-21)24(26)9-5-3-7-20-12-14-27-15-13-20/h2,4,6,8,10-11,16,20H,3,5,7,9,12-15,17-18H2,1H3
InChIKeyDXFCGXJYBQYSSA-UHFFFAOYSA-N
XLogP5.28
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.52
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2-methylphenyl)methoxymethyl]-2-pyridinyl]-5-(oxan-4-yl)pentan-1-one?
The IUPAC name of 1-[5-[(2-methylphenyl)methoxymethyl]-2-pyridinyl]-5-(oxan-4-yl)pentan-1-one (CID 123662749) is 1-[5-[(2-methylphenyl)methoxymethyl]-2-pyridinyl]-5-(oxan-4-yl)pentan-1-one.
What is the SMILES notation for 1-[5-[(2-methylphenyl)methoxymethyl]-2-pyridinyl]-5-(oxan-4-yl)pentan-1-one?
The canonical SMILES for 1-[5-[(2-methylphenyl)methoxymethyl]-2-pyridinyl]-5-(oxan-4-yl)pentan-1-one is Cc1ccccc1COCc1ccc(C(=O)CCCCC2CCOCC2)nc1.
What is the InChIKey of 1-[5-[(2-methylphenyl)methoxymethyl]-2-pyridinyl]-5-(oxan-4-yl)pentan-1-one?
The InChIKey is DXFCGXJYBQYSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO3/c1-19-6-2-4-8-22(19)18-28-17-21-10-11-23(25-16-21)24(26)9-5-3-7-20-12-14-27-15-13-20/h2,4,6,8,10-11,16,20H,3,5,7,9,12-15,17-18H2,1H3.
What are the key properties of 1-[5-[(2-methylphenyl)methoxymethyl]-2-pyridinyl]-5-(oxan-4-yl)pentan-1-one?
1-[5-[(2-methylphenyl)methoxymethyl]-2-pyridinyl]-5-(oxan-4-yl)pentan-1-one has a molecular weight of 381.52 g/mol, XLogP of 5.28, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2-methylphenyl)methoxymethyl]-2-pyridinyl]-5-(oxan-4-yl)pentan-1-one is sourced from PubChem (CID 123662749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).