1-[(2,4-dichlorophenyl)methyl]-4-hex-4-enoxypyrimidin-2-one

C17H18Cl2N2O2 — CID 67306040

IUPAC1-[(2,4-dichlorophenyl)methyl]-4-hex-4-enoxypyrimidin-2-one
SMILESCC=CCCCOc1ccn(Cc2ccc(Cl)cc2Cl)c(=O)n1
InChIInChI=1S/C17H18Cl2N2O2/c1-2-3-4-5-10-23-16-8-9-21(17(22)20-16)12-13-6-7-14(18)11-15(13)19/h2-3,6-9,11H,4-5,10,12H2,1H3
InChIKeyQHJOREMCAMZJDM-UHFFFAOYSA-N
MW353.25 g/mol
LogP4.33
Rot. Bonds7

About 1-[(2,4-dichlorophenyl)methyl]-4-hex-4-enoxypyrimidin-2-one

1-[(2,4-dichlorophenyl)methyl]-4-hex-4-enoxypyrimidin-2-one (PubChem CID 67306040) has the molecular formula C17H18Cl2N2O2 and a molecular weight of 353.25 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]-4-hex-4-enoxypyrimidin-2-one.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methyl]-4-hex-4-enoxypyrimidin-2-one
PubChem CID67306040
Molecular FormulaC17H18Cl2N2O2
Molecular Weight353.25 g/mol
Exact Mass352.07
IUPAC Name1-[(2,4-dichlorophenyl)methyl]-4-hex-4-enoxypyrimidin-2-one
SMILESCC=CCCCOc1ccn(Cc2ccc(Cl)cc2Cl)c(=O)n1
InChIInChI=1S/C17H18Cl2N2O2/c1-2-3-4-5-10-23-16-8-9-21(17(22)20-16)12-13-6-7-14(18)11-15(13)19/h2-3,6-9,11H,4-5,10,12H2,1H3
InChIKeyQHJOREMCAMZJDM-UHFFFAOYSA-N
XLogP4.33
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.25
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2,4-dichlorophenyl)methyl]-4-[(E)-hex-4-enoxy]pyrimidin-2-one
CID 67306039
1-[(2,4-dichlorophenyl)methyl]-4-(3,5-dimethylpyrazol-1-yl)pyrimidin-2-one
CID 667198
1-[(2,4-dichlorophenyl)methyl]-4-propan-2-yloxypyridin-2-one
CID 67305124
1-[(2,4-dichlorophenyl)methyl]-4-[(4-methylphenyl)methoxy]pyridin-2-one
CID 16657539
1-but-2-enyl-2,4-dichlorobenzene
CID 70272980
4-(cyclohexylmethoxy)-1-[(2,4-dichlorophenyl)methyl]pyridin-2-one
CID 67306359
1-[(2,4-dichlorophenyl)methyl]-5,6-dimethylbenzimidazole
CID 962381
3-[(2-chloro-6-fluorophenyl)methoxy]-1-[(2,4-dichlorophenyl)methyl]-2-methylpyridin-4-one
CID 1490108
1-[(2,4-dichlorophenyl)methyl]-5-iodopyridin-2-one
CID 79777883
ethyl (E)-3-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]prop-2-enoate
CID 68551908
3-bromo-1-[(2,4-dichlorophenyl)methyl]pyridin-2-one
CID 114760860
3-(2,4-dichlorophenyl)propanal;ethane
CID 143735610

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-4-hex-4-enoxypyrimidin-2-one?
The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-4-hex-4-enoxypyrimidin-2-one (CID 67306040) is 1-[(2,4-dichlorophenyl)methyl]-4-hex-4-enoxypyrimidin-2-one.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]-4-hex-4-enoxypyrimidin-2-one?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]-4-hex-4-enoxypyrimidin-2-one is CC=CCCCOc1ccn(Cc2ccc(Cl)cc2Cl)c(=O)n1.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]-4-hex-4-enoxypyrimidin-2-one?
The InChIKey is QHJOREMCAMZJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N2O2/c1-2-3-4-5-10-23-16-8-9-21(17(22)20-16)12-13-6-7-14(18)11-15(13)19/h2-3,6-9,11H,4-5,10,12H2,1H3.
What are the key properties of 1-[(2,4-dichlorophenyl)methyl]-4-hex-4-enoxypyrimidin-2-one?
1-[(2,4-dichlorophenyl)methyl]-4-hex-4-enoxypyrimidin-2-one has a molecular weight of 353.25 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methyl]-4-hex-4-enoxypyrimidin-2-one is sourced from PubChem (CID 67306040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).