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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Related Compounds

1-[4-[[4-(3-bromopropyl)phenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 13368603
1-[4-[[3-(4-aminophenoxy)phenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 89089146
1-[2-hydroxy-3-propyl-4-[[3-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]phenyl]ethanone
CID 171349044
1-[2-hydroxy-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]methoxy]phenyl]ethanone
CID 13368616
methyl 3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-2-pyridinyl]amino]-2-(2H-tetrazol-5-yl)prop-2-enoate
CID 139780491
1-[4-(3,3-dihydroxypropoxy)-2-hydroxy-3-propylphenyl]ethanone
CID 70485136
1-[4-[[3-(2-aminophenyl)sulfinylphenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 89089177
methyl 3-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]benzoyl]amino]benzoate
CID 59212581
3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-hydroxymethyl]benzonitrile
CID 66699549
3-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]propyl thiocyanate
CID 13368612
1-[4-[6-(2,3-dichloro-5,6-dihydroxyphenyl)hexoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 19777422
2-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenoxy]pyridine-3-carbonitrile
CID 59599533

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).