4-[2-(4-chlorophenyl)ethenyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one

C23H23ClN2O4 — CID 67135622

IUPAC4-[2-(4-chlorophenyl)ethenyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one
SMILESCOc1cc(-n2ccc(C=Cc3ccc(Cl)cc3)nc2=O)ccc1OCC(C)(C)O
InChIInChI=1S/C23H23ClN2O4/c1-23(2,28)15-30-20-11-10-19(14-21(20)29-3)26-13-12-18(25-22(26)27)9-6-16-4-7-17(24)8-5-16/h4-14,28H,15H2,1-3H3
InChIKeyOAPMPZOCJKESDE-UHFFFAOYSA-N
MW426.90 g/mol
LogP4.21
Rot. Bonds7

About 4-[2-(4-chlorophenyl)ethenyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one

4-[2-(4-chlorophenyl)ethenyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one (PubChem CID 67135622) has the molecular formula C23H23ClN2O4 and a molecular weight of 426.90 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)ethenyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)ethenyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one
PubChem CID67135622
Molecular FormulaC23H23ClN2O4
Molecular Weight426.90 g/mol
Exact Mass426.13
IUPAC Name4-[2-(4-chlorophenyl)ethenyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one
SMILESCOc1cc(-n2ccc(C=Cc3ccc(Cl)cc3)nc2=O)ccc1OCC(C)(C)O
InChIInChI=1S/C23H23ClN2O4/c1-23(2,28)15-30-20-11-10-19(14-21(20)29-3)26-13-12-18(25-22(26)27)9-6-16-4-7-17(24)8-5-16/h4-14,28H,15H2,1-3H3
InChIKeyOAPMPZOCJKESDE-UHFFFAOYSA-N
XLogP4.21
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4-[(E)-2-(4-iodophenyl)ethenyl]pyrimidin-2-one
CID 89034043
4-(4-chlorophenyl)-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one
CID 70644767
4-[(4-chlorophenyl)methylamino]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one
CID 46926808
4-[2-(3,4-difluorophenyl)ethenyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyridin-2-one
CID 58580250
4-chloro-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyridin-2-one
CID 58580294
4-[(2-chlorophenyl)methylsulfanyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one
CID 46926725
1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4-[2-(3-prop-1-enylphenyl)ethynyl]pyrimidin-2-one
CID 91302294
4-[2-(4-chlorophenyl)ethynyl]-1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]pyrimidin-2-one
CID 58579919
1-chloro-4-methylbenzene;1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-methylpyrazin-2-one
CID 143744929
4-[(4-chlorophenyl)sulfanylmethyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyridin-2-one
CID 58580291
1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-methylpyrazin-2-one;1-methoxy-4-methylbenzene
CID 143744892
6-(5-chloropyrimidin-2-yl)-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 45278578

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)ethenyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one?
The IUPAC name of 4-[2-(4-chlorophenyl)ethenyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one (CID 67135622) is 4-[2-(4-chlorophenyl)ethenyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one.
What is the SMILES notation for 4-[2-(4-chlorophenyl)ethenyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one?
The canonical SMILES for 4-[2-(4-chlorophenyl)ethenyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one is COc1cc(-n2ccc(C=Cc3ccc(Cl)cc3)nc2=O)ccc1OCC(C)(C)O.
What is the InChIKey of 4-[2-(4-chlorophenyl)ethenyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one?
The InChIKey is OAPMPZOCJKESDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O4/c1-23(2,28)15-30-20-11-10-19(14-21(20)29-3)26-13-12-18(25-22(26)27)9-6-16-4-7-17(24)8-5-16/h4-14,28H,15H2,1-3H3.
What are the key properties of 4-[2-(4-chlorophenyl)ethenyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one?
4-[2-(4-chlorophenyl)ethenyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one has a molecular weight of 426.90 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)ethenyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one is sourced from PubChem (CID 67135622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).