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

C20H16ClN3O6 — CID 45037201

IUPAC2-[(E)-2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-4,6-dione
SMILESCOc1cc(/C=C/C2=NC(=O)C([N+](=O)[O-])C(=O)N2)ccc1OCc1ccccc1Cl
InChIInChI=1S/C20H16ClN3O6/c1-29-16-10-12(6-8-15(16)30-11-13-4-2-3-5-14(13)21)7-9-17-22-19(25)18(24(27)28)20(26)23-17/h2-10,18H,11H2,1H3,(H,22,23,25,26)/b9-7+
InChIKeyDTJWUWCQZOVOSW-VQHVLOKHSA-N
MW429.82 g/mol
LogP2.64
Rot. Bonds7

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

2-[(E)-2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-4,6-dione (PubChem CID 45037201) has the molecular formula C20H16ClN3O6 and a molecular weight of 429.82 g/mol. Its IUPAC name is 2-[(E)-2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-4,6-dione.

Molecular Properties

Compound Name2-[(E)-2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-4,6-dione
PubChem CID45037201
Molecular FormulaC20H16ClN3O6
Molecular Weight429.82 g/mol
Exact Mass429.07
IUPAC Name2-[(E)-2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-4,6-dione
SMILESCOc1cc(/C=C/C2=NC(=O)C([N+](=O)[O-])C(=O)N2)ccc1OCc1ccccc1Cl
InChIInChI=1S/C20H16ClN3O6/c1-29-16-10-12(6-8-15(16)30-11-13-4-2-3-5-14(13)21)7-9-17-22-19(25)18(24(27)28)20(26)23-17/h2-10,18H,11H2,1H3,(H,22,23,25,26)/b9-7+
InChIKeyDTJWUWCQZOVOSW-VQHVLOKHSA-N
XLogP2.64
TPSA120.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.82
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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-chlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 5349685
1-[(2-chlorophenyl)methoxy]-2-methoxy-4-[(Z)-2-nitroprop-1-enyl]benzene
CID 12005127
2-[2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 3157779
1-[(2,4-dichlorophenyl)methoxy]-2-methoxy-4-[(Z)-2-nitroethenyl]benzene
CID 23774722
3-[(2-chlorophenyl)methoxy]-4-methoxybenzaldehyde
CID 3725223
1-chloro-2-[(2-chlorophenyl)methoxy]-3-methoxy-5-[(E)-2-nitroethenyl]benzene
CID 1260860
[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazine
CID 23944748
(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1498475
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
N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-nitropyridin-2-amine
CID 126102036
6-[(E)-2-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 6077398

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-4,6-dione?
The IUPAC name of 2-[(E)-2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-4,6-dione (CID 45037201) is 2-[(E)-2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-4,6-dione.
What is the SMILES notation for 2-[(E)-2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-4,6-dione?
The canonical SMILES for 2-[(E)-2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-4,6-dione is COc1cc(/C=C/C2=NC(=O)C([N+](=O)[O-])C(=O)N2)ccc1OCc1ccccc1Cl.
What is the InChIKey of 2-[(E)-2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-4,6-dione?
The InChIKey is DTJWUWCQZOVOSW-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H16ClN3O6/c1-29-16-10-12(6-8-15(16)30-11-13-4-2-3-5-14(13)21)7-9-17-22-19(25)18(24(27)28)20(26)23-17/h2-10,18H,11H2,1H3,(H,22,23,25,26)/b9-7+.
What are the key properties of 2-[(E)-2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-4,6-dione?
2-[(E)-2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-4,6-dione has a molecular weight of 429.82 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-4,6-dione is sourced from PubChem (CID 45037201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).