1-(4-ethoxy-3-nitrophenyl)-2,3,4-trimethoxybenzene

C17H19NO6 — CID 90953936

IUPAC1-(4-ethoxy-3-nitrophenyl)-2,3,4-trimethoxybenzene
SMILESCCOc1ccc(-c2ccc(OC)c(OC)c2OC)cc1[N+](=O)[O-]
InChIInChI=1S/C17H19NO6/c1-5-24-14-8-6-11(10-13(14)18(19)20)12-7-9-15(21-2)17(23-4)16(12)22-3/h6-10H,5H2,1-4H3
InChIKeyLIACAKZXZDTEGI-UHFFFAOYSA-N
MW333.34 g/mol
LogP3.69
Rot. Bonds7

About 1-(4-ethoxy-3-nitrophenyl)-2,3,4-trimethoxybenzene

1-(4-ethoxy-3-nitrophenyl)-2,3,4-trimethoxybenzene (PubChem CID 90953936) has the molecular formula C17H19NO6 and a molecular weight of 333.34 g/mol. Its IUPAC name is 1-(4-ethoxy-3-nitrophenyl)-2,3,4-trimethoxybenzene.

Molecular Properties

Compound Name1-(4-ethoxy-3-nitrophenyl)-2,3,4-trimethoxybenzene
PubChem CID90953936
Molecular FormulaC17H19NO6
Molecular Weight333.34 g/mol
Exact Mass333.12
IUPAC Name1-(4-ethoxy-3-nitrophenyl)-2,3,4-trimethoxybenzene
SMILESCCOc1ccc(-c2ccc(OC)c(OC)c2OC)cc1[N+](=O)[O-]
InChIInChI=1S/C17H19NO6/c1-5-24-14-8-6-11(10-13(14)18(19)20)12-7-9-15(21-2)17(23-4)16(12)22-3/h6-10H,5H2,1-4H3
InChIKeyLIACAKZXZDTEGI-UHFFFAOYSA-N
XLogP3.69
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 53.69
H-Bond Donors ≤ 50
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

4-ethoxy-3-nitrobenzenesulfonyl chloride
CID 21412386
4-ethoxy-3-nitroaniline;hydrochloride
CID 171316041
bicyclo[2.2.0]hexa-1,3,5-triene;1-ethoxy-2-nitrobenzene
CID 175518367
5-(4-methoxynaphthalen-1-yl)-4-(4-methoxy-3-nitrophenyl)-1,2-oxazole
CID 150184230
1-(4-methoxy-3-nitrophenyl)-2-methyl-5-(2,3,4-trimethoxyphenyl)pyrrole
CID 73058001
5-(4-methoxy-3-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)dithiole-3-thione
CID 25213773
1-ethoxy-2-methoxy-5-methyl-4-nitrobenzene
CID 57346293
[3-(4-ethoxy-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82358631
ethyl 6-(4,5-dimethoxy-2-nitrophenyl)-2,3-dimethoxybenzoate
CID 21255393
4-(4-ethoxy-3-nitrophenyl)-2-[(4-methoxyphenyl)methyl]-1,3-thiazole
CID 84567435
1-(benzenesulfonyl)-2-(4-ethoxy-3-nitrophenyl)imidazole
CID 110534191
[3-(4-ethoxy-3-nitrophenyl)-1-methylpyrazol-5-yl]methanamine
CID 84761551

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxy-3-nitrophenyl)-2,3,4-trimethoxybenzene?
The IUPAC name of 1-(4-ethoxy-3-nitrophenyl)-2,3,4-trimethoxybenzene (CID 90953936) is 1-(4-ethoxy-3-nitrophenyl)-2,3,4-trimethoxybenzene.
What is the SMILES notation for 1-(4-ethoxy-3-nitrophenyl)-2,3,4-trimethoxybenzene?
The canonical SMILES for 1-(4-ethoxy-3-nitrophenyl)-2,3,4-trimethoxybenzene is CCOc1ccc(-c2ccc(OC)c(OC)c2OC)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-ethoxy-3-nitrophenyl)-2,3,4-trimethoxybenzene?
The InChIKey is LIACAKZXZDTEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO6/c1-5-24-14-8-6-11(10-13(14)18(19)20)12-7-9-15(21-2)17(23-4)16(12)22-3/h6-10H,5H2,1-4H3.
What are the key properties of 1-(4-ethoxy-3-nitrophenyl)-2,3,4-trimethoxybenzene?
1-(4-ethoxy-3-nitrophenyl)-2,3,4-trimethoxybenzene has a molecular weight of 333.34 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxy-3-nitrophenyl)-2,3,4-trimethoxybenzene is sourced from PubChem (CID 90953936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).