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

C20H16ClN3O6 — CID 5349685

IUPAC6-[(E)-2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
SMILESCOc1cc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OCc1ccccc1Cl
InChIInChI=1S/C20H16ClN3O6/c1-29-17-10-12(6-8-15-18(24(27)28)19(25)23-20(26)22-15)7-9-16(17)30-11-13-4-2-3-5-14(13)21/h2-10H,11H2,1H3,(H2,22,23,25,26)/b8-6+
InChIKeyFSHFPFCUUWYLTP-SOFGYWHQSA-N
MW429.82 g/mol
LogP3.38
Rot. Bonds7

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

6-[(E)-2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione (PubChem CID 5349685) has the molecular formula C20H16ClN3O6 and a molecular weight of 429.82 g/mol. Its IUPAC name is 6-[(E)-2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(E)-2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
PubChem CID5349685
Molecular FormulaC20H16ClN3O6
Molecular Weight429.82 g/mol
Exact Mass429.07
IUPAC Name6-[(E)-2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
SMILESCOc1cc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OCc1ccccc1Cl
InChIInChI=1S/C20H16ClN3O6/c1-29-17-10-12(6-8-15-18(24(27)28)19(25)23-20(26)22-15)7-9-16(17)30-11-13-4-2-3-5-14(13)21/h2-10H,11H2,1H3,(H2,22,23,25,26)/b8-6+
InChIKeyFSHFPFCUUWYLTP-SOFGYWHQSA-N
XLogP3.38
TPSA127.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.82
LogP ≤ 53.38
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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Related Compounds

6-[(E)-2-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 6177841
6-[2-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 2955044
6-[(E)-2-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 6077398
2-[2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 3157779
6-[2-[3-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 4270063
1-[(2-chlorophenyl)methoxy]-2-methoxy-4-[(Z)-2-nitroprop-1-enyl]benzene
CID 12005127
[2-methoxy-4-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenyl] 2-fluorobenzoate
CID 6251633
6-[2-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 4273981
2-[(E)-2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-4,6-dione
CID 45037201
2-[2-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 2959540
6-[(Z)-2-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 126324432
N-(4-bromo-2,3-dimethylphenyl)-2-[2-methoxy-4-[(Z)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenoxy]acetamide
CID 126312357

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[(E)-2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione (CID 5349685) is 6-[(E)-2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[(E)-2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[(E)-2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione is COc1cc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OCc1ccccc1Cl.
What is the InChIKey of 6-[(E)-2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
The InChIKey is FSHFPFCUUWYLTP-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H16ClN3O6/c1-29-17-10-12(6-8-15-18(24(27)28)19(25)23-20(26)22-15)7-9-16(17)30-11-13-4-2-3-5-14(13)21/h2-10H,11H2,1H3,(H2,22,23,25,26)/b8-6+.
What are the key properties of 6-[(E)-2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
6-[(E)-2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione has a molecular weight of 429.82 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 5349685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).