1-[4-[(2-chloro-4-pyridinyl)methoxy]-2-hydroxy-3-propylphenyl]ethanone

C17H18ClNO3 — CID 59599539

IUPAC1-[4-[(2-chloro-4-pyridinyl)methoxy]-2-hydroxy-3-propylphenyl]ethanone
SMILESCCCc1c(OCc2ccnc(Cl)c2)ccc(C(C)=O)c1O
InChIInChI=1S/C17H18ClNO3/c1-3-4-14-15(6-5-13(11(2)20)17(14)21)22-10-12-7-8-19-16(18)9-12/h5-9,21H,3-4,10H2,1-2H3
InChIKeyGLSRODDBDUYTEX-UHFFFAOYSA-N
MW319.79 g/mol
LogP4.17
Rot. Bonds6

About 1-[4-[(2-chloro-4-pyridinyl)methoxy]-2-hydroxy-3-propylphenyl]ethanone

1-[4-[(2-chloro-4-pyridinyl)methoxy]-2-hydroxy-3-propylphenyl]ethanone (PubChem CID 59599539) has the molecular formula C17H18ClNO3 and a molecular weight of 319.79 g/mol. Its IUPAC name is 1-[4-[(2-chloro-4-pyridinyl)methoxy]-2-hydroxy-3-propylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(2-chloro-4-pyridinyl)methoxy]-2-hydroxy-3-propylphenyl]ethanone
PubChem CID59599539
Molecular FormulaC17H18ClNO3
Molecular Weight319.79 g/mol
Exact Mass319.10
IUPAC Name1-[4-[(2-chloro-4-pyridinyl)methoxy]-2-hydroxy-3-propylphenyl]ethanone
SMILESCCCc1c(OCc2ccnc(Cl)c2)ccc(C(C)=O)c1O
InChIInChI=1S/C17H18ClNO3/c1-3-4-14-15(6-5-13(11(2)20)17(14)21)22-10-12-7-8-19-16(18)9-12/h5-9,21H,3-4,10H2,1-2H3
InChIKeyGLSRODDBDUYTEX-UHFFFAOYSA-N
XLogP4.17
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chloro-4-pyridinyl)methoxy]-2-hydroxy-3-propylphenyl]ethanone?
The IUPAC name of 1-[4-[(2-chloro-4-pyridinyl)methoxy]-2-hydroxy-3-propylphenyl]ethanone (CID 59599539) is 1-[4-[(2-chloro-4-pyridinyl)methoxy]-2-hydroxy-3-propylphenyl]ethanone.
What is the SMILES notation for 1-[4-[(2-chloro-4-pyridinyl)methoxy]-2-hydroxy-3-propylphenyl]ethanone?
The canonical SMILES for 1-[4-[(2-chloro-4-pyridinyl)methoxy]-2-hydroxy-3-propylphenyl]ethanone is CCCc1c(OCc2ccnc(Cl)c2)ccc(C(C)=O)c1O.
What is the InChIKey of 1-[4-[(2-chloro-4-pyridinyl)methoxy]-2-hydroxy-3-propylphenyl]ethanone?
The InChIKey is GLSRODDBDUYTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO3/c1-3-4-14-15(6-5-13(11(2)20)17(14)21)22-10-12-7-8-19-16(18)9-12/h5-9,21H,3-4,10H2,1-2H3.
What are the key properties of 1-[4-[(2-chloro-4-pyridinyl)methoxy]-2-hydroxy-3-propylphenyl]ethanone?
1-[4-[(2-chloro-4-pyridinyl)methoxy]-2-hydroxy-3-propylphenyl]ethanone has a molecular weight of 319.79 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-chloro-4-pyridinyl)methoxy]-2-hydroxy-3-propylphenyl]ethanone is sourced from PubChem (CID 59599539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).