1-[5-[(3-ethylphenoxy)methyl]-2-pyridinyl]-6-methyloctan-1-one

C23H31NO2 — CID 123488997

IUPAC1-[5-[(3-ethylphenoxy)methyl]-2-pyridinyl]-6-methyloctan-1-one
SMILESCCc1cccc(OCc2ccc(C(=O)CCCCC(C)CC)nc2)c1
InChIInChI=1S/C23H31NO2/c1-4-18(3)9-6-7-12-23(25)22-14-13-20(16-24-22)17-26-21-11-8-10-19(5-2)15-21/h8,10-11,13-16,18H,4-7,9,12,17H2,1-3H3
InChIKeyFLMPCEXDYHDXAO-UHFFFAOYSA-N
MW353.51 g/mol
LogP6.01
Rot. Bonds11

About 1-[5-[(3-ethylphenoxy)methyl]-2-pyridinyl]-6-methyloctan-1-one

1-[5-[(3-ethylphenoxy)methyl]-2-pyridinyl]-6-methyloctan-1-one (PubChem CID 123488997) has the molecular formula C23H31NO2 and a molecular weight of 353.51 g/mol. Its IUPAC name is 1-[5-[(3-ethylphenoxy)methyl]-2-pyridinyl]-6-methyloctan-1-one.

Molecular Properties

Compound Name1-[5-[(3-ethylphenoxy)methyl]-2-pyridinyl]-6-methyloctan-1-one
PubChem CID123488997
Molecular FormulaC23H31NO2
Molecular Weight353.51 g/mol
Exact Mass353.24
IUPAC Name1-[5-[(3-ethylphenoxy)methyl]-2-pyridinyl]-6-methyloctan-1-one
SMILESCCc1cccc(OCc2ccc(C(=O)CCCCC(C)CC)nc2)c1
InChIInChI=1S/C23H31NO2/c1-4-18(3)9-6-7-12-23(25)22-14-13-20(16-24-22)17-26-21-11-8-10-19(5-2)15-21/h8,10-11,13-16,18H,4-7,9,12,17H2,1-3H3
InChIKeyFLMPCEXDYHDXAO-UHFFFAOYSA-N
XLogP6.01
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.51
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(3-ethylphenoxy)methyl]-N-(2-methylbutyl)pyridine-2-carboxamide
CID 71499387
N,N-dimethyl-5-[[3-(2-methylbutyl)phenoxy]methyl]pyridin-2-amine
CID 139506620
N-ethyl-5-[(3-ethylphenoxy)methyl]pyridin-2-amine
CID 62195699
1-ethyl-3-[(4-propan-2-ylphenyl)methoxy]benzene
CID 60644477
(2R)-3-(3-ethylphenoxy)-2-methylpropan-1-amine
CID 93264285
3-methyl-1-(3-phenylmethoxyphenyl)pentan-1-one
CID 105091669
10-[3-[(2S)-2-methylbutyl]phenoxy]decanoic acid
CID 59600109
5-[3-(pyridin-3-ylmethoxy)phenyl]pentanoic acid
CID 139922006
4-(3-ethylphenoxy)butanamide
CID 82040637
1-ethyl-3-(2-ethylheptoxy)benzene
CID 54140659
(2S)-2-(3-ethylphenoxy)propanoic acid
CID 10845483
6-[3-[(2R)-2-methylbutyl]phenoxy]hexanoic acid;sulfane
CID 161096653

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3-ethylphenoxy)methyl]-2-pyridinyl]-6-methyloctan-1-one?
The IUPAC name of 1-[5-[(3-ethylphenoxy)methyl]-2-pyridinyl]-6-methyloctan-1-one (CID 123488997) is 1-[5-[(3-ethylphenoxy)methyl]-2-pyridinyl]-6-methyloctan-1-one.
What is the SMILES notation for 1-[5-[(3-ethylphenoxy)methyl]-2-pyridinyl]-6-methyloctan-1-one?
The canonical SMILES for 1-[5-[(3-ethylphenoxy)methyl]-2-pyridinyl]-6-methyloctan-1-one is CCc1cccc(OCc2ccc(C(=O)CCCCC(C)CC)nc2)c1.
What is the InChIKey of 1-[5-[(3-ethylphenoxy)methyl]-2-pyridinyl]-6-methyloctan-1-one?
The InChIKey is FLMPCEXDYHDXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO2/c1-4-18(3)9-6-7-12-23(25)22-14-13-20(16-24-22)17-26-21-11-8-10-19(5-2)15-21/h8,10-11,13-16,18H,4-7,9,12,17H2,1-3H3.
What are the key properties of 1-[5-[(3-ethylphenoxy)methyl]-2-pyridinyl]-6-methyloctan-1-one?
1-[5-[(3-ethylphenoxy)methyl]-2-pyridinyl]-6-methyloctan-1-one has a molecular weight of 353.51 g/mol, XLogP of 6.01, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3-ethylphenoxy)methyl]-2-pyridinyl]-6-methyloctan-1-one is sourced from PubChem (CID 123488997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).