ethyl 6-(4,5-dimethoxy-2-nitrophenyl)-2,3-dimethoxybenzoate

C19H21NO8 — CID 21255393

IUPACethyl 6-(4,5-dimethoxy-2-nitrophenyl)-2,3-dimethoxybenzoate
SMILESCCOC(=O)c1c(-c2cc(OC)c(OC)cc2[N+](=O)[O-])ccc(OC)c1OC
InChIInChI=1S/C19H21NO8/c1-6-28-19(21)17-11(7-8-14(24-2)18(17)27-5)12-9-15(25-3)16(26-4)10-13(12)20(22)23/h7-10H,6H2,1-5H3
InChIKeyLJCAUSWPZDQADN-UHFFFAOYSA-N
MW391.38 g/mol
LogP3.47
Rot. Bonds8

About ethyl 6-(4,5-dimethoxy-2-nitrophenyl)-2,3-dimethoxybenzoate

ethyl 6-(4,5-dimethoxy-2-nitrophenyl)-2,3-dimethoxybenzoate (PubChem CID 21255393) has the molecular formula C19H21NO8 and a molecular weight of 391.38 g/mol. Its IUPAC name is ethyl 6-(4,5-dimethoxy-2-nitrophenyl)-2,3-dimethoxybenzoate.

Molecular Properties

Compound Nameethyl 6-(4,5-dimethoxy-2-nitrophenyl)-2,3-dimethoxybenzoate
PubChem CID21255393
Molecular FormulaC19H21NO8
Molecular Weight391.38 g/mol
Exact Mass391.13
IUPAC Nameethyl 6-(4,5-dimethoxy-2-nitrophenyl)-2,3-dimethoxybenzoate
SMILESCCOC(=O)c1c(-c2cc(OC)c(OC)cc2[N+](=O)[O-])ccc(OC)c1OC
InChIInChI=1S/C19H21NO8/c1-6-28-19(21)17-11(7-8-14(24-2)18(17)27-5)12-9-15(25-3)16(26-4)10-13(12)20(22)23/h7-10H,6H2,1-5H3
InChIKeyLJCAUSWPZDQADN-UHFFFAOYSA-N
XLogP3.47
TPSA106.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 53.47
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'}

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Related Compounds

ethyl 2,5-dimethoxy-4-nitrobenzoate
CID 53419339
1-(4-ethoxy-3-nitrophenyl)-2,3,4-trimethoxybenzene
CID 90953936
1-(2-bromo-4,5-dimethoxyphenyl)-4,5-dimethoxy-2-nitrobenzene
CID 10408539
ethyl 4-(2,3-dimethoxyanilino)-7-nitro-1H-indole-2-carboxylate
CID 141488873
ethyl 5-[(E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17398519
methyl 2,3,4-trimethoxy-6-nitrobenzoate
CID 623208
ethyl 3,4-dimethoxy-2-methylbenzoate
CID 23043983
(2,6-dimethylphenyl) 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 9044040
1-O-ethyl 3-O-methyl 2-(3-methoxy-4-nitrophenyl)propanedioate
CID 168846436
ethyl 4-iodo-2,6-dimethoxybenzoate
CID 22933011
1-ethoxy-2-methoxy-5-methyl-4-nitrobenzene
CID 57346293
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124883

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4,5-dimethoxy-2-nitrophenyl)-2,3-dimethoxybenzoate?
The IUPAC name of ethyl 6-(4,5-dimethoxy-2-nitrophenyl)-2,3-dimethoxybenzoate (CID 21255393) is ethyl 6-(4,5-dimethoxy-2-nitrophenyl)-2,3-dimethoxybenzoate.
What is the SMILES notation for ethyl 6-(4,5-dimethoxy-2-nitrophenyl)-2,3-dimethoxybenzoate?
The canonical SMILES for ethyl 6-(4,5-dimethoxy-2-nitrophenyl)-2,3-dimethoxybenzoate is CCOC(=O)c1c(-c2cc(OC)c(OC)cc2[N+](=O)[O-])ccc(OC)c1OC.
What is the InChIKey of ethyl 6-(4,5-dimethoxy-2-nitrophenyl)-2,3-dimethoxybenzoate?
The InChIKey is LJCAUSWPZDQADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO8/c1-6-28-19(21)17-11(7-8-14(24-2)18(17)27-5)12-9-15(25-3)16(26-4)10-13(12)20(22)23/h7-10H,6H2,1-5H3.
What are the key properties of ethyl 6-(4,5-dimethoxy-2-nitrophenyl)-2,3-dimethoxybenzoate?
ethyl 6-(4,5-dimethoxy-2-nitrophenyl)-2,3-dimethoxybenzoate has a molecular weight of 391.38 g/mol, XLogP of 3.47, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4,5-dimethoxy-2-nitrophenyl)-2,3-dimethoxybenzoate is sourced from PubChem (CID 21255393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).