2-[(Z)-2-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one

C23H16ClN3O5 — CID 126336235

IUPAC2-[(Z)-2-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
SMILESO=c1[nH]c(/C=C\c2c(OCc3ccc(Cl)cc3)ccc3ccccc23)nc(O)c1[N+](=O)[O-]
InChIInChI=1S/C23H16ClN3O5/c24-16-8-5-14(6-9-16)13-32-19-11-7-15-3-1-2-4-17(15)18(19)10-12-20-25-22(28)21(27(30)31)23(29)26-20/h1-12H,13H2,(H2,25,26,28,29)/b12-10-
InChIKeyJOLOHWXHOBCVOL-BENRWUELSA-N
MW449.85 g/mol
LogP4.94
Rot. Bonds6

About 2-[(Z)-2-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one

2-[(Z)-2-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one (PubChem CID 126336235) has the molecular formula C23H16ClN3O5 and a molecular weight of 449.85 g/mol. Its IUPAC name is 2-[(Z)-2-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(Z)-2-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
PubChem CID126336235
Molecular FormulaC23H16ClN3O5
Molecular Weight449.85 g/mol
Exact Mass449.08
IUPAC Name2-[(Z)-2-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
SMILESO=c1[nH]c(/C=C\c2c(OCc3ccc(Cl)cc3)ccc3ccccc23)nc(O)c1[N+](=O)[O-]
InChIInChI=1S/C23H16ClN3O5/c24-16-8-5-14(6-9-16)13-32-19-11-7-15-3-1-2-4-17(15)18(19)10-12-20-25-22(28)21(27(30)31)23(29)26-20/h1-12H,13H2,(H2,25,26,28,29)/b12-10-
InChIKeyJOLOHWXHOBCVOL-BENRWUELSA-N
XLogP4.94
TPSA118.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.85
LogP ≤ 54.94
H-Bond Donors ≤ 52
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 2-[(Z)-2-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?
The IUPAC name of 2-[(Z)-2-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one (CID 126336235) is 2-[(Z)-2-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(Z)-2-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(Z)-2-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one is O=c1[nH]c(/C=C\c2c(OCc3ccc(Cl)cc3)ccc3ccccc23)nc(O)c1[N+](=O)[O-].
What is the InChIKey of 2-[(Z)-2-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?
The InChIKey is JOLOHWXHOBCVOL-BENRWUELSA-N. The full InChI is InChI=1S/C23H16ClN3O5/c24-16-8-5-14(6-9-16)13-32-19-11-7-15-3-1-2-4-17(15)18(19)10-12-20-25-22(28)21(27(30)31)23(29)26-20/h1-12H,13H2,(H2,25,26,28,29)/b12-10-.
What are the key properties of 2-[(Z)-2-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one?
2-[(Z)-2-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one has a molecular weight of 449.85 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one is sourced from PubChem (CID 126336235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).