3-methyl-2-(4-phenylphenoxy)-1-pyridin-3-ylbutan-1-one

C22H21NO2 — CID 86157678

IUPAC3-methyl-2-(4-phenylphenoxy)-1-pyridin-3-ylbutan-1-one
SMILESCC(C)C(Oc1ccc(-c2ccccc2)cc1)C(=O)c1cccnc1
InChIInChI=1S/C22H21NO2/c1-16(2)22(21(24)19-9-6-14-23-15-19)25-20-12-10-18(11-13-20)17-7-4-3-5-8-17/h3-16,22H,1-2H3
InChIKeyMGRBWQCYWIKEQG-UHFFFAOYSA-N
MW331.42 g/mol
LogP5.03
Rot. Bonds6

About 3-methyl-2-(4-phenylphenoxy)-1-pyridin-3-ylbutan-1-one

3-methyl-2-(4-phenylphenoxy)-1-pyridin-3-ylbutan-1-one (PubChem CID 86157678) has the molecular formula C22H21NO2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 3-methyl-2-(4-phenylphenoxy)-1-pyridin-3-ylbutan-1-one.

Molecular Properties

Compound Name3-methyl-2-(4-phenylphenoxy)-1-pyridin-3-ylbutan-1-one
PubChem CID86157678
Molecular FormulaC22H21NO2
Molecular Weight331.42 g/mol
Exact Mass331.16
IUPAC Name3-methyl-2-(4-phenylphenoxy)-1-pyridin-3-ylbutan-1-one
SMILESCC(C)C(Oc1ccc(-c2ccccc2)cc1)C(=O)c1cccnc1
InChIInChI=1S/C22H21NO2/c1-16(2)22(21(24)19-9-6-14-23-15-19)25-20-12-10-18(11-13-20)17-7-4-3-5-8-17/h3-16,22H,1-2H3
InChIKeyMGRBWQCYWIKEQG-UHFFFAOYSA-N
XLogP5.03
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.42
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-propan-2-yloxyphenyl)pyridine
CID 91807940
2-(4-phenylphenoxy)-N-(pyridin-3-ylmethyl)propanamide
CID 4512766
5-methyl-4-(4-phenylphenoxy)-1-pyridin-3-ylhexan-3-ol
CID 18367564
(4R)-4-(4-phenylphenoxy)-1-pyridin-3-ylpentan-3-ol
CID 59970467
2-[4-(difluoromethoxy)phenoxy]-1-pyridin-3-ylpentan-1-one
CID 86157460
(4-phenylphenyl)methyl pyridine-3-carboxylate
CID 9414004
1-phenyl-2-pyridin-3-ylethane-1,2-dione
CID 10987556
2-(4-phenylphenoxy)-N-(pyridin-3-ylmethyl)butanamide
CID 17199653
2-[4-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenoxy]propanoic acid
CID 44714938
4-methyl-3-(4-phenylphenoxy)hexan-2-one
CID 67565039
2-(4-tert-butylphenoxy)-1-pyridin-3-ylpentan-1-one
CID 86157446
2-methyl-1-phenyl-3-pyridin-3-ylpropan-1-one
CID 104845055

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(4-phenylphenoxy)-1-pyridin-3-ylbutan-1-one?
The IUPAC name of 3-methyl-2-(4-phenylphenoxy)-1-pyridin-3-ylbutan-1-one (CID 86157678) is 3-methyl-2-(4-phenylphenoxy)-1-pyridin-3-ylbutan-1-one.
What is the SMILES notation for 3-methyl-2-(4-phenylphenoxy)-1-pyridin-3-ylbutan-1-one?
The canonical SMILES for 3-methyl-2-(4-phenylphenoxy)-1-pyridin-3-ylbutan-1-one is CC(C)C(Oc1ccc(-c2ccccc2)cc1)C(=O)c1cccnc1.
What is the InChIKey of 3-methyl-2-(4-phenylphenoxy)-1-pyridin-3-ylbutan-1-one?
The InChIKey is MGRBWQCYWIKEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO2/c1-16(2)22(21(24)19-9-6-14-23-15-19)25-20-12-10-18(11-13-20)17-7-4-3-5-8-17/h3-16,22H,1-2H3.
What are the key properties of 3-methyl-2-(4-phenylphenoxy)-1-pyridin-3-ylbutan-1-one?
3-methyl-2-(4-phenylphenoxy)-1-pyridin-3-ylbutan-1-one has a molecular weight of 331.42 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(4-phenylphenoxy)-1-pyridin-3-ylbutan-1-one is sourced from PubChem (CID 86157678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).