[2-methoxy-4-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenyl] 2-fluorobenzoate

C20H14FN3O7 — CID 6251633

IUPAC[2-methoxy-4-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenyl] 2-fluorobenzoate
SMILESCOc1cc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OC(=O)c1ccccc1F
InChIInChI=1S/C20H14FN3O7/c1-30-16-10-11(6-8-14-17(24(28)29)18(25)23-20(27)22-14)7-9-15(16)31-19(26)12-4-2-3-5-13(12)21/h2-10H,1H3,(H2,22,23,25,27)/b8-6+
InChIKeyGIEFJKBWWSHGHS-SOFGYWHQSA-N
MW427.34 g/mol
LogP2.51
Rot. Bonds6

About [2-methoxy-4-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenyl] 2-fluorobenzoate

[2-methoxy-4-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenyl] 2-fluorobenzoate (PubChem CID 6251633) has the molecular formula C20H14FN3O7 and a molecular weight of 427.34 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenyl] 2-fluorobenzoate
PubChem CID6251633
Molecular FormulaC20H14FN3O7
Molecular Weight427.34 g/mol
Exact Mass427.08
IUPAC Name[2-methoxy-4-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenyl] 2-fluorobenzoate
SMILESCOc1cc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OC(=O)c1ccccc1F
InChIInChI=1S/C20H14FN3O7/c1-30-16-10-11(6-8-14-17(24(28)29)18(25)23-20(27)22-14)7-9-15(16)31-19(26)12-4-2-3-5-13(12)21/h2-10H,1H3,(H2,22,23,25,27)/b8-6+
InChIKeyGIEFJKBWWSHGHS-SOFGYWHQSA-N
XLogP2.51
TPSA144.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.34
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 5349685
6-[(E)-2-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 6077398
6-[2-[3-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 4270063
6-[(Z)-2-(3-methoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 92911296
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-methoxybenzoate
CID 19165949
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
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate
CID 36827910
6-[2-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 4273981
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-bromobenzoate
CID 1187427
[4-[2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 23962809

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenyl] 2-fluorobenzoate?
The IUPAC name of [2-methoxy-4-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenyl] 2-fluorobenzoate (CID 6251633) is [2-methoxy-4-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenyl] 2-fluorobenzoate.
What is the SMILES notation for [2-methoxy-4-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenyl] 2-fluorobenzoate?
The canonical SMILES for [2-methoxy-4-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenyl] 2-fluorobenzoate is COc1cc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OC(=O)c1ccccc1F.
What is the InChIKey of [2-methoxy-4-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenyl] 2-fluorobenzoate?
The InChIKey is GIEFJKBWWSHGHS-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H14FN3O7/c1-30-16-10-11(6-8-14-17(24(28)29)18(25)23-20(27)22-14)7-9-15(16)31-19(26)12-4-2-3-5-13(12)21/h2-10H,1H3,(H2,22,23,25,27)/b8-6+.
What are the key properties of [2-methoxy-4-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenyl] 2-fluorobenzoate?
[2-methoxy-4-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenyl] 2-fluorobenzoate has a molecular weight of 427.34 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenyl] 2-fluorobenzoate is sourced from PubChem (CID 6251633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).