(4-formyl-2,6-dimethoxyphenyl) 4-nitrobenzoate

C16H13NO7 — CID 804644

IUPAC(4-formyl-2,6-dimethoxyphenyl) 4-nitrobenzoate
SMILESCOc1cc(C=O)cc(OC)c1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13NO7/c1-22-13-7-10(9-18)8-14(23-2)15(13)24-16(19)11-3-5-12(6-4-11)17(20)21/h3-9H,1-2H3
InChIKeyUJDLGMJRXWPCSJ-UHFFFAOYSA-N
MW331.28 g/mol
LogP2.64
Rot. Bonds6

About (4-formyl-2,6-dimethoxyphenyl) 4-nitrobenzoate

(4-formyl-2,6-dimethoxyphenyl) 4-nitrobenzoate (PubChem CID 804644) has the molecular formula C16H13NO7 and a molecular weight of 331.28 g/mol. Its IUPAC name is (4-formyl-2,6-dimethoxyphenyl) 4-nitrobenzoate.

Molecular Properties

Compound Name(4-formyl-2,6-dimethoxyphenyl) 4-nitrobenzoate
PubChem CID804644
Molecular FormulaC16H13NO7
Molecular Weight331.28 g/mol
Exact Mass331.07
IUPAC Name(4-formyl-2,6-dimethoxyphenyl) 4-nitrobenzoate
SMILESCOc1cc(C=O)cc(OC)c1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13NO7/c1-22-13-7-10(9-18)8-14(23-2)15(13)24-16(19)11-3-5-12(6-4-11)17(20)21/h3-9H,1-2H3
InChIKeyUJDLGMJRXWPCSJ-UHFFFAOYSA-N
XLogP2.64
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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

(4-formyl-2,6-dimethoxyphenyl) 4-methoxybenzoate
CID 820017
(4-formyl-2,6-dimethoxyphenyl) 4-chlorobenzoate
CID 820015
(2-formyl-6-methoxyphenyl) 4-nitrobenzoate
CID 804045
(4-formyl-2,6-dimethoxyphenyl) 3,4-dimethoxybenzoate
CID 820014
[3,6,7,10,11-pentakis[(4-nitrobenzoyl)oxy]triphenylen-2-yl] 4-nitrobenzoate
CID 100977901
3-methoxy-4-[2-(4-nitrophenyl)-2-oxoethoxy]benzaldehyde
CID 2374279
[4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 4711343
(2,4-dichloro-6-formylphenyl) 4-nitrobenzoate
CID 4924587
1,2,3-trimethoxy-5-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
CID 14256048
3-hydroxy-4-methoxybenzaldehyde;4-nitrobenzaldehyde
CID 87894032
[2-methoxy-4-[(2,4,6-trimethylphenyl)iminomethyl]phenyl] 4-nitrobenzoate
CID 2725533
[2-methoxy-4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl] 4-nitrobenzoate
CID 124544780

Frequently Asked Questions

What is the IUPAC name of (4-formyl-2,6-dimethoxyphenyl) 4-nitrobenzoate?
The IUPAC name of (4-formyl-2,6-dimethoxyphenyl) 4-nitrobenzoate (CID 804644) is (4-formyl-2,6-dimethoxyphenyl) 4-nitrobenzoate.
What is the SMILES notation for (4-formyl-2,6-dimethoxyphenyl) 4-nitrobenzoate?
The canonical SMILES for (4-formyl-2,6-dimethoxyphenyl) 4-nitrobenzoate is COc1cc(C=O)cc(OC)c1OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-formyl-2,6-dimethoxyphenyl) 4-nitrobenzoate?
The InChIKey is UJDLGMJRXWPCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO7/c1-22-13-7-10(9-18)8-14(23-2)15(13)24-16(19)11-3-5-12(6-4-11)17(20)21/h3-9H,1-2H3.
What are the key properties of (4-formyl-2,6-dimethoxyphenyl) 4-nitrobenzoate?
(4-formyl-2,6-dimethoxyphenyl) 4-nitrobenzoate has a molecular weight of 331.28 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formyl-2,6-dimethoxyphenyl) 4-nitrobenzoate is sourced from PubChem (CID 804644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).