6-[(Z)-2-[3-[(4-chlorophenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione

C19H14ClN3O5 — CID 126322211

IUPAC6-[(Z)-2-[3-[(4-chlorophenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(/C=C\c2cccc(OCc3ccc(Cl)cc3)c2)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C19H14ClN3O5/c20-14-7-4-13(5-8-14)11-28-15-3-1-2-12(10-15)6-9-16-17(23(26)27)18(24)22-19(25)21-16/h1-10H,11H2,(H2,21,22,24,25)/b9-6-
InChIKeyKVNMGNHOFOHZAL-TWGQIWQCSA-N
MW399.79 g/mol
LogP3.37
Rot. Bonds6

About 6-[(Z)-2-[3-[(4-chlorophenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione

6-[(Z)-2-[3-[(4-chlorophenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione (PubChem CID 126322211) has the molecular formula C19H14ClN3O5 and a molecular weight of 399.79 g/mol. Its IUPAC name is 6-[(Z)-2-[3-[(4-chlorophenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(Z)-2-[3-[(4-chlorophenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
PubChem CID126322211
Molecular FormulaC19H14ClN3O5
Molecular Weight399.79 g/mol
Exact Mass399.06
IUPAC Name6-[(Z)-2-[3-[(4-chlorophenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(/C=C\c2cccc(OCc3ccc(Cl)cc3)c2)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C19H14ClN3O5/c20-14-7-4-13(5-8-14)11-28-15-3-1-2-12(10-15)6-9-16-17(23(26)27)18(24)22-19(25)21-16/h1-10H,11H2,(H2,21,22,24,25)/b9-6-
InChIKeyKVNMGNHOFOHZAL-TWGQIWQCSA-N
XLogP3.37
TPSA118.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.79
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

6-[(Z)-2-(3-methoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 92911296
5-nitro-6-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]-1H-pyrimidine-2,4-dione
CID 5344236
5-nitro-6-[2-(3-phenoxyphenyl)ethenyl]-1H-pyrimidine-2,4-dione
CID 2956513
6-[(Z)-2-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 126324432
6-[(E)-2-[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 126392586
4-hydroxy-5-nitro-2-[(Z)-2-[3-[(4-nitrophenyl)methoxy]phenyl]ethenyl]-1H-pyrimidin-6-one
CID 126358608
6-[(E)-2-[2-[(4-fluorophenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 126319306
1-[(4-chlorophenyl)methoxy]-3-nitrobenzene
CID 54035695
6-[2-(2,6-dichlorophenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 2956574
6-[(E)-2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 5349685
6-[(Z)-2-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 126327210
6-[2-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 4273981

Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-2-[3-[(4-chlorophenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[(Z)-2-[3-[(4-chlorophenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione (CID 126322211) is 6-[(Z)-2-[3-[(4-chlorophenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[(Z)-2-[3-[(4-chlorophenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[(Z)-2-[3-[(4-chlorophenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione is O=c1[nH]c(/C=C\c2cccc(OCc3ccc(Cl)cc3)c2)c([N+](=O)[O-])c(=O)[nH]1.
What is the InChIKey of 6-[(Z)-2-[3-[(4-chlorophenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
The InChIKey is KVNMGNHOFOHZAL-TWGQIWQCSA-N. The full InChI is InChI=1S/C19H14ClN3O5/c20-14-7-4-13(5-8-14)11-28-15-3-1-2-12(10-15)6-9-16-17(23(26)27)18(24)22-19(25)21-16/h1-10H,11H2,(H2,21,22,24,25)/b9-6-.
What are the key properties of 6-[(Z)-2-[3-[(4-chlorophenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
6-[(Z)-2-[3-[(4-chlorophenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione has a molecular weight of 399.79 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-2-[3-[(4-chlorophenyl)methoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 126322211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).