4-[2-hydroxy-3-methyl-4-(5-pyridin-3-yloxypentoxy)phenyl]-3-methylbutan-2-one

C22H29NO4 — CID 69403498

IUPAC4-[2-hydroxy-3-methyl-4-(5-pyridin-3-yloxypentoxy)phenyl]-3-methylbutan-2-one
SMILESCC(=O)C(C)Cc1ccc(OCCCCCOc2cccnc2)c(C)c1O
InChIInChI=1S/C22H29NO4/c1-16(18(3)24)14-19-9-10-21(17(2)22(19)25)27-13-6-4-5-12-26-20-8-7-11-23-15-20/h7-11,15-16,25H,4-6,12-14H2,1-3H3
InChIKeyUTHQOGGBYDJHDM-UHFFFAOYSA-N
MW371.48 g/mol
LogP4.49
Rot. Bonds11

About 4-[2-hydroxy-3-methyl-4-(5-pyridin-3-yloxypentoxy)phenyl]-3-methylbutan-2-one

4-[2-hydroxy-3-methyl-4-(5-pyridin-3-yloxypentoxy)phenyl]-3-methylbutan-2-one (PubChem CID 69403498) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is 4-[2-hydroxy-3-methyl-4-(5-pyridin-3-yloxypentoxy)phenyl]-3-methylbutan-2-one.

Molecular Properties

Compound Name4-[2-hydroxy-3-methyl-4-(5-pyridin-3-yloxypentoxy)phenyl]-3-methylbutan-2-one
PubChem CID69403498
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Name4-[2-hydroxy-3-methyl-4-(5-pyridin-3-yloxypentoxy)phenyl]-3-methylbutan-2-one
SMILESCC(=O)C(C)Cc1ccc(OCCCCCOc2cccnc2)c(C)c1O
InChIInChI=1S/C22H29NO4/c1-16(18(3)24)14-19-9-10-21(17(2)22(19)25)27-13-6-4-5-12-26-20-8-7-11-23-15-20/h7-11,15-16,25H,4-6,12-14H2,1-3H3
InChIKeyUTHQOGGBYDJHDM-UHFFFAOYSA-N
XLogP4.49
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-hydroxy-3-methyl-4-(5-pyridin-3-yloxypentoxy)phenyl]-3-methylbutan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-methyl-4-(5-pyridin-3-yloxypentoxy)phenyl]-3-methylbutan-2-one?
The IUPAC name of 4-[2-hydroxy-3-methyl-4-(5-pyridin-3-yloxypentoxy)phenyl]-3-methylbutan-2-one (CID 69403498) is 4-[2-hydroxy-3-methyl-4-(5-pyridin-3-yloxypentoxy)phenyl]-3-methylbutan-2-one.
What is the SMILES notation for 4-[2-hydroxy-3-methyl-4-(5-pyridin-3-yloxypentoxy)phenyl]-3-methylbutan-2-one?
The canonical SMILES for 4-[2-hydroxy-3-methyl-4-(5-pyridin-3-yloxypentoxy)phenyl]-3-methylbutan-2-one is CC(=O)C(C)Cc1ccc(OCCCCCOc2cccnc2)c(C)c1O.
What is the InChIKey of 4-[2-hydroxy-3-methyl-4-(5-pyridin-3-yloxypentoxy)phenyl]-3-methylbutan-2-one?
The InChIKey is UTHQOGGBYDJHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4/c1-16(18(3)24)14-19-9-10-21(17(2)22(19)25)27-13-6-4-5-12-26-20-8-7-11-23-15-20/h7-11,15-16,25H,4-6,12-14H2,1-3H3.
What are the key properties of 4-[2-hydroxy-3-methyl-4-(5-pyridin-3-yloxypentoxy)phenyl]-3-methylbutan-2-one?
4-[2-hydroxy-3-methyl-4-(5-pyridin-3-yloxypentoxy)phenyl]-3-methylbutan-2-one has a molecular weight of 371.48 g/mol, XLogP of 4.49, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-methyl-4-(5-pyridin-3-yloxypentoxy)phenyl]-3-methylbutan-2-one is sourced from PubChem (CID 69403498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).