[4-[2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] 2-methoxybenzoate

C23H18N2O8 — CID 23962809

IUPAC[4-[2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] 2-methoxybenzoate
SMILESCOc1cc(C=Cc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OC(=O)c1ccccc1OC
InChIInChI=1S/C23H18N2O8/c1-31-20-6-4-3-5-18(20)23(26)33-21-12-8-15(13-22(21)32-2)7-9-16-10-11-17(24(27)28)14-19(16)25(29)30/h3-14H,1-2H3
InChIKeyGSJOMRQXCJIMBK-UHFFFAOYSA-N
MW450.40 g/mol
LogP4.91
Rot. Bonds8

About [4-[2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] 2-methoxybenzoate

[4-[2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] 2-methoxybenzoate (PubChem CID 23962809) has the molecular formula C23H18N2O8 and a molecular weight of 450.40 g/mol. Its IUPAC name is [4-[2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] 2-methoxybenzoate.

Molecular Properties

Compound Name[4-[2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] 2-methoxybenzoate
PubChem CID23962809
Molecular FormulaC23H18N2O8
Molecular Weight450.40 g/mol
Exact Mass450.11
IUPAC Name[4-[2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] 2-methoxybenzoate
SMILESCOc1cc(C=Cc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OC(=O)c1ccccc1OC
InChIInChI=1S/C23H18N2O8/c1-31-20-6-4-3-5-18(20)23(26)33-21-12-8-15(13-22(21)32-2)7-9-16-10-11-17(24(27)28)14-19(16)25(29)30/h3-14H,1-2H3
InChIKeyGSJOMRQXCJIMBK-UHFFFAOYSA-N
XLogP4.91
TPSA131.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.40
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] 3-chlorobenzoate
CID 19171712
[4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] 4,5-dibromothiophene-2-carboxylate
CID 19205212
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-methoxybenzoate
CID 19165949
[4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] (E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoate
CID 19166102
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate
CID 36827910
1,2-dimethoxy-4-[2-[3-[2-(2-nitrophenyl)ethenyl]-5-[2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]benzene
CID 154194561
[2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 3-nitrobenzoate
CID 5350818
(E)-3-(2,4-dinitrophenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one
CID 90228050
1-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2,3-dimethoxybenzene
CID 6263432
2-[2-(2,4-dinitrophenyl)ethenyl]anthracene-9,10-dione
CID 2749492
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-bromobenzoate
CID 1187427
1-[2-(2,4-dimethoxyphenyl)ethenyl]-2,4-dinitrobenzene
CID 4178347

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] 2-methoxybenzoate?
The IUPAC name of [4-[2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] 2-methoxybenzoate (CID 23962809) is [4-[2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] 2-methoxybenzoate.
What is the SMILES notation for [4-[2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] 2-methoxybenzoate?
The canonical SMILES for [4-[2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] 2-methoxybenzoate is COc1cc(C=Cc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OC(=O)c1ccccc1OC.
What is the InChIKey of [4-[2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] 2-methoxybenzoate?
The InChIKey is GSJOMRQXCJIMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O8/c1-31-20-6-4-3-5-18(20)23(26)33-21-12-8-15(13-22(21)32-2)7-9-16-10-11-17(24(27)28)14-19(16)25(29)30/h3-14H,1-2H3.
What are the key properties of [4-[2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] 2-methoxybenzoate?
[4-[2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] 2-methoxybenzoate has a molecular weight of 450.40 g/mol, XLogP of 4.91, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] 2-methoxybenzoate is sourced from PubChem (CID 23962809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).