6-[chloro(difluoro)methyl]-4-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1H-pyrimidin-2-one

C14H11ClF2N2O3 — CID 135643538

IUPAC6-[chloro(difluoro)methyl]-4-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1H-pyrimidin-2-one
SMILESCOc1cc(/C=C/c2cc(C(F)(F)Cl)[nH]c(=O)n2)ccc1O
InChIInChI=1S/C14H11ClF2N2O3/c1-22-11-6-8(3-5-10(11)20)2-4-9-7-12(14(15,16)17)19-13(21)18-9/h2-7,20H,1H3,(H,18,19,21)/b4-2+
InChIKeyDZVPFMBIWLLMDW-DUXPYHPUSA-N
MW328.70 g/mol
LogP2.94
Rot. Bonds4

About 6-[chloro(difluoro)methyl]-4-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1H-pyrimidin-2-one

6-[chloro(difluoro)methyl]-4-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1H-pyrimidin-2-one (PubChem CID 135643538) has the molecular formula C14H11ClF2N2O3 and a molecular weight of 328.70 g/mol. Its IUPAC name is 6-[chloro(difluoro)methyl]-4-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1H-pyrimidin-2-one.

Molecular Properties

Compound Name6-[chloro(difluoro)methyl]-4-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1H-pyrimidin-2-one
PubChem CID135643538
Molecular FormulaC14H11ClF2N2O3
Molecular Weight328.70 g/mol
Exact Mass328.04
IUPAC Name6-[chloro(difluoro)methyl]-4-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1H-pyrimidin-2-one
SMILESCOc1cc(/C=C/c2cc(C(F)(F)Cl)[nH]c(=O)n2)ccc1O
InChIInChI=1S/C14H11ClF2N2O3/c1-22-11-6-8(3-5-10(11)20)2-4-9-7-12(14(15,16)17)19-13(21)18-9/h2-7,20H,1H3,(H,18,19,21)/b4-2+
InChIKeyDZVPFMBIWLLMDW-DUXPYHPUSA-N
XLogP2.94
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.70
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[chloro(difluoro)methyl]-4-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1H-pyrimidin-2-one?
The IUPAC name of 6-[chloro(difluoro)methyl]-4-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1H-pyrimidin-2-one (CID 135643538) is 6-[chloro(difluoro)methyl]-4-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1H-pyrimidin-2-one.
What is the SMILES notation for 6-[chloro(difluoro)methyl]-4-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1H-pyrimidin-2-one?
The canonical SMILES for 6-[chloro(difluoro)methyl]-4-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1H-pyrimidin-2-one is COc1cc(/C=C/c2cc(C(F)(F)Cl)[nH]c(=O)n2)ccc1O.
What is the InChIKey of 6-[chloro(difluoro)methyl]-4-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1H-pyrimidin-2-one?
The InChIKey is DZVPFMBIWLLMDW-DUXPYHPUSA-N. The full InChI is InChI=1S/C14H11ClF2N2O3/c1-22-11-6-8(3-5-10(11)20)2-4-9-7-12(14(15,16)17)19-13(21)18-9/h2-7,20H,1H3,(H,18,19,21)/b4-2+.
What are the key properties of 6-[chloro(difluoro)methyl]-4-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1H-pyrimidin-2-one?
6-[chloro(difluoro)methyl]-4-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1H-pyrimidin-2-one has a molecular weight of 328.70 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[chloro(difluoro)methyl]-4-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1H-pyrimidin-2-one is sourced from PubChem (CID 135643538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).