4-[2-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one

C18H12F3N3O5 — CID 2844485

IUPAC4-[2-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
SMILESCOc1cc([N+](=O)[O-])ccc1-c1ccc(C=Cc2cc(C(F)(F)F)[nH]c(=O)n2)o1
InChIInChI=1S/C18H12F3N3O5/c1-28-15-9-11(24(26)27)3-6-13(15)14-7-5-12(29-14)4-2-10-8-16(18(19,20)21)23-17(25)22-10/h2-9H,1H3,(H,22,23,25)
InChIKeySJLFHUJQSJXXOM-UHFFFAOYSA-N
MW407.30 g/mol
LogP4.14
Rot. Bonds5

About 4-[2-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one

4-[2-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one (PubChem CID 2844485) has the molecular formula C18H12F3N3O5 and a molecular weight of 407.30 g/mol. Its IUPAC name is 4-[2-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one.

Molecular Properties

Compound Name4-[2-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
PubChem CID2844485
Molecular FormulaC18H12F3N3O5
Molecular Weight407.30 g/mol
Exact Mass407.07
IUPAC Name4-[2-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
SMILESCOc1cc([N+](=O)[O-])ccc1-c1ccc(C=Cc2cc(C(F)(F)F)[nH]c(=O)n2)o1
InChIInChI=1S/C18H12F3N3O5/c1-28-15-9-11(24(26)27)3-6-13(15)14-7-5-12(29-14)4-2-10-8-16(18(19,20)21)23-17(25)22-10/h2-9H,1H3,(H,22,23,25)
InChIKeySJLFHUJQSJXXOM-UHFFFAOYSA-N
XLogP4.14
TPSA111.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.30
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The IUPAC name of 4-[2-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one (CID 2844485) is 4-[2-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one.
What is the SMILES notation for 4-[2-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The canonical SMILES for 4-[2-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one is COc1cc([N+](=O)[O-])ccc1-c1ccc(C=Cc2cc(C(F)(F)F)[nH]c(=O)n2)o1.
What is the InChIKey of 4-[2-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
The InChIKey is SJLFHUJQSJXXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O5/c1-28-15-9-11(24(26)27)3-6-13(15)14-7-5-12(29-14)4-2-10-8-16(18(19,20)21)23-17(25)22-10/h2-9H,1H3,(H,22,23,25).
What are the key properties of 4-[2-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one?
4-[2-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one has a molecular weight of 407.30 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one is sourced from PubChem (CID 2844485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).