1-[2-hydroxy-3-methyl-4-(4-pyridin-3-yloxybutoxy)phenyl]-3-methylbutan-1-one

C21H27NO4 — CID 11537726

IUPAC1-[2-hydroxy-3-methyl-4-(4-pyridin-3-yloxybutoxy)phenyl]-3-methylbutan-1-one
SMILESCc1c(OCCCCOc2cccnc2)ccc(C(=O)CC(C)C)c1O
InChIInChI=1S/C21H27NO4/c1-15(2)13-19(23)18-8-9-20(16(3)21(18)24)26-12-5-4-11-25-17-7-6-10-22-14-17/h6-10,14-15,24H,4-5,11-13H2,1-3H3
InChIKeyUKAJWUIHQGXPJH-UHFFFAOYSA-N
MW357.45 g/mol
LogP4.56
Rot. Bonds10

About 1-[2-hydroxy-3-methyl-4-(4-pyridin-3-yloxybutoxy)phenyl]-3-methylbutan-1-one

1-[2-hydroxy-3-methyl-4-(4-pyridin-3-yloxybutoxy)phenyl]-3-methylbutan-1-one (PubChem CID 11537726) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is 1-[2-hydroxy-3-methyl-4-(4-pyridin-3-yloxybutoxy)phenyl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[2-hydroxy-3-methyl-4-(4-pyridin-3-yloxybutoxy)phenyl]-3-methylbutan-1-one
PubChem CID11537726
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name1-[2-hydroxy-3-methyl-4-(4-pyridin-3-yloxybutoxy)phenyl]-3-methylbutan-1-one
SMILESCc1c(OCCCCOc2cccnc2)ccc(C(=O)CC(C)C)c1O
InChIInChI=1S/C21H27NO4/c1-15(2)13-19(23)18-8-9-20(16(3)21(18)24)26-12-5-4-11-25-17-7-6-10-22-14-17/h6-10,14-15,24H,4-5,11-13H2,1-3H3
InChIKeyUKAJWUIHQGXPJH-UHFFFAOYSA-N
XLogP4.56
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-hydroxy-3-methyl-4-(4-pyridin-3-yloxybutoxy)phenyl]-3-methylbutan-1-one?
The IUPAC name of 1-[2-hydroxy-3-methyl-4-(4-pyridin-3-yloxybutoxy)phenyl]-3-methylbutan-1-one (CID 11537726) is 1-[2-hydroxy-3-methyl-4-(4-pyridin-3-yloxybutoxy)phenyl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[2-hydroxy-3-methyl-4-(4-pyridin-3-yloxybutoxy)phenyl]-3-methylbutan-1-one?
The canonical SMILES for 1-[2-hydroxy-3-methyl-4-(4-pyridin-3-yloxybutoxy)phenyl]-3-methylbutan-1-one is Cc1c(OCCCCOc2cccnc2)ccc(C(=O)CC(C)C)c1O.
What is the InChIKey of 1-[2-hydroxy-3-methyl-4-(4-pyridin-3-yloxybutoxy)phenyl]-3-methylbutan-1-one?
The InChIKey is UKAJWUIHQGXPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/c1-15(2)13-19(23)18-8-9-20(16(3)21(18)24)26-12-5-4-11-25-17-7-6-10-22-14-17/h6-10,14-15,24H,4-5,11-13H2,1-3H3.
What are the key properties of 1-[2-hydroxy-3-methyl-4-(4-pyridin-3-yloxybutoxy)phenyl]-3-methylbutan-1-one?
1-[2-hydroxy-3-methyl-4-(4-pyridin-3-yloxybutoxy)phenyl]-3-methylbutan-1-one has a molecular weight of 357.45 g/mol, XLogP of 4.56, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-methyl-4-(4-pyridin-3-yloxybutoxy)phenyl]-3-methylbutan-1-one is sourced from PubChem (CID 11537726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).