1-(3-methoxyphenyl)-4-(2-phenoxyethoxy)-2-(1,2,4-triazol-1-yl)butan-1-one

C21H23N3O4 — CID 168655159

IUPAC1-(3-methoxyphenyl)-4-(2-phenoxyethoxy)-2-(1,2,4-triazol-1-yl)butan-1-one
SMILESCOc1cccc(C(=O)C(CCOCCOc2ccccc2)n2cncn2)c1
InChIInChI=1S/C21H23N3O4/c1-26-19-9-5-6-17(14-19)21(25)20(24-16-22-15-23-24)10-11-27-12-13-28-18-7-3-2-4-8-18/h2-9,14-16,20H,10-13H2,1H3
InChIKeyMYXRFUCFKWPEEQ-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.20
Rot. Bonds11

About 1-(3-methoxyphenyl)-4-(2-phenoxyethoxy)-2-(1,2,4-triazol-1-yl)butan-1-one

1-(3-methoxyphenyl)-4-(2-phenoxyethoxy)-2-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 168655159) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-4-(2-phenoxyethoxy)-2-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-4-(2-phenoxyethoxy)-2-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID168655159
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name1-(3-methoxyphenyl)-4-(2-phenoxyethoxy)-2-(1,2,4-triazol-1-yl)butan-1-one
SMILESCOc1cccc(C(=O)C(CCOCCOc2ccccc2)n2cncn2)c1
InChIInChI=1S/C21H23N3O4/c1-26-19-9-5-6-17(14-19)21(25)20(24-16-22-15-23-24)10-11-27-12-13-28-18-7-3-2-4-8-18/h2-9,14-16,20H,10-13H2,1H3
InChIKeyMYXRFUCFKWPEEQ-UHFFFAOYSA-N
XLogP3.20
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dichlorophenyl)-4-(2-phenoxyethoxy)-2-(1,2,4-triazol-1-yl)butan-1-one
CID 168655163
1-phenyl-2-(1,2,4-triazol-1-yl)pentan-1-one
CID 666101
1-methoxy-3-[2-[2-(3-methoxyphenoxy)ethoxy]ethoxy]benzene
CID 2263044
4-(3-methoxyphenoxy)-1-phenylbutan-1-one
CID 43218335
2-methoxy-1-(3-methoxyphenyl)pentan-1-one
CID 116708051
2-(3-methoxybenzoyl)butanenitrile
CID 15416394
(2R)-N-[(3-methoxyphenyl)methyl]-N-methyl-2-(1,2,4-triazol-1-yl)propanamide
CID 94042520
8-(4-bromophenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)octan-3-one
CID 15360128
(1-imidazol-1-yl-3-phenoxypropan-2-yl) 3-methoxybenzoate
CID 85078508
4-(3-methoxyphenyl)-2-phenyl-3-(1,2,4-triazol-1-yl)butan-2-ol
CID 15477789
(2R)-N-[[3-(phenoxymethyl)phenyl]methyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 94635448
2,2-difluoro-1-(3-methoxyphenyl)ethanone
CID 91636166

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-4-(2-phenoxyethoxy)-2-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of 1-(3-methoxyphenyl)-4-(2-phenoxyethoxy)-2-(1,2,4-triazol-1-yl)butan-1-one (CID 168655159) is 1-(3-methoxyphenyl)-4-(2-phenoxyethoxy)-2-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for 1-(3-methoxyphenyl)-4-(2-phenoxyethoxy)-2-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for 1-(3-methoxyphenyl)-4-(2-phenoxyethoxy)-2-(1,2,4-triazol-1-yl)butan-1-one is COc1cccc(C(=O)C(CCOCCOc2ccccc2)n2cncn2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-4-(2-phenoxyethoxy)-2-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is MYXRFUCFKWPEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-26-19-9-5-6-17(14-19)21(25)20(24-16-22-15-23-24)10-11-27-12-13-28-18-7-3-2-4-8-18/h2-9,14-16,20H,10-13H2,1H3.
What are the key properties of 1-(3-methoxyphenyl)-4-(2-phenoxyethoxy)-2-(1,2,4-triazol-1-yl)butan-1-one?
1-(3-methoxyphenyl)-4-(2-phenoxyethoxy)-2-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 381.43 g/mol, XLogP of 3.20, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-4-(2-phenoxyethoxy)-2-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 168655159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).