(2,6-dimethylphenyl) 5-ethoxy-4-methoxy-2-nitrobenzoate

C18H19NO6 — CID 9044040

IUPAC(2,6-dimethylphenyl) 5-ethoxy-4-methoxy-2-nitrobenzoate
SMILESCCOc1cc(C(=O)Oc2c(C)cccc2C)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H19NO6/c1-5-24-16-9-13(14(19(21)22)10-15(16)23-4)18(20)25-17-11(2)7-6-8-12(17)3/h6-10H,5H2,1-4H3
InChIKeyBHPAPOHHAYQHAD-UHFFFAOYSA-N
MW345.35 g/mol
LogP3.84
Rot. Bonds6

About (2,6-dimethylphenyl) 5-ethoxy-4-methoxy-2-nitrobenzoate

(2,6-dimethylphenyl) 5-ethoxy-4-methoxy-2-nitrobenzoate (PubChem CID 9044040) has the molecular formula C18H19NO6 and a molecular weight of 345.35 g/mol. Its IUPAC name is (2,6-dimethylphenyl) 5-ethoxy-4-methoxy-2-nitrobenzoate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) 5-ethoxy-4-methoxy-2-nitrobenzoate
PubChem CID9044040
Molecular FormulaC18H19NO6
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Name(2,6-dimethylphenyl) 5-ethoxy-4-methoxy-2-nitrobenzoate
SMILESCCOc1cc(C(=O)Oc2c(C)cccc2C)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H19NO6/c1-5-24-16-9-13(14(19(21)22)10-15(16)23-4)18(20)25-17-11(2)7-6-8-12(17)3/h6-10H,5H2,1-4H3
InChIKeyBHPAPOHHAYQHAD-UHFFFAOYSA-N
XLogP3.84
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 53.84
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-nitrophenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666474
[(1S)-1-cyanoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9125063
pyridin-2-ylmethyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 38123406
[4-(4-cyanophenyl)phenyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 18224920
(3-methoxycarbonylphenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666714
1-ethoxy-2-methoxy-5-methyl-4-nitrobenzene
CID 57346293
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124883
2-(4-methoxyphenoxy)ethyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666572
(2-bromophenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9125094
(2-bromophenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666657
2-(3,5-dimethylphenoxy)ethyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666255
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124956

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) 5-ethoxy-4-methoxy-2-nitrobenzoate?
The IUPAC name of (2,6-dimethylphenyl) 5-ethoxy-4-methoxy-2-nitrobenzoate (CID 9044040) is (2,6-dimethylphenyl) 5-ethoxy-4-methoxy-2-nitrobenzoate.
What is the SMILES notation for (2,6-dimethylphenyl) 5-ethoxy-4-methoxy-2-nitrobenzoate?
The canonical SMILES for (2,6-dimethylphenyl) 5-ethoxy-4-methoxy-2-nitrobenzoate is CCOc1cc(C(=O)Oc2c(C)cccc2C)c([N+](=O)[O-])cc1OC.
What is the InChIKey of (2,6-dimethylphenyl) 5-ethoxy-4-methoxy-2-nitrobenzoate?
The InChIKey is BHPAPOHHAYQHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO6/c1-5-24-16-9-13(14(19(21)22)10-15(16)23-4)18(20)25-17-11(2)7-6-8-12(17)3/h6-10H,5H2,1-4H3.
What are the key properties of (2,6-dimethylphenyl) 5-ethoxy-4-methoxy-2-nitrobenzoate?
(2,6-dimethylphenyl) 5-ethoxy-4-methoxy-2-nitrobenzoate has a molecular weight of 345.35 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) 5-ethoxy-4-methoxy-2-nitrobenzoate is sourced from PubChem (CID 9044040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).