1-O-ethyl 4-O-methyl 2-ethyl-3-hydroxy-5-(4-nitrophenyl)benzene-1,4-dicarboxylate

C19H19NO7 — CID 46894891

IUPAC1-O-ethyl 4-O-methyl 2-ethyl-3-hydroxy-5-(4-nitrophenyl)benzene-1,4-dicarboxylate
SMILESCCOC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)c(C(=O)OC)c(O)c1CC
InChIInChI=1S/C19H19NO7/c1-4-13-15(18(22)27-5-2)10-14(16(17(13)21)19(23)26-3)11-6-8-12(9-7-11)20(24)25/h6-10,21H,4-5H2,1-3H3
InChIKeyGKQWRIRAZAFHIT-UHFFFAOYSA-N
MW373.36 g/mol
LogP3.49
Rot. Bonds6

About 1-O-ethyl 4-O-methyl 2-ethyl-3-hydroxy-5-(4-nitrophenyl)benzene-1,4-dicarboxylate

1-O-ethyl 4-O-methyl 2-ethyl-3-hydroxy-5-(4-nitrophenyl)benzene-1,4-dicarboxylate (PubChem CID 46894891) has the molecular formula C19H19NO7 and a molecular weight of 373.36 g/mol. Its IUPAC name is 1-O-ethyl 4-O-methyl 2-ethyl-3-hydroxy-5-(4-nitrophenyl)benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-ethyl 4-O-methyl 2-ethyl-3-hydroxy-5-(4-nitrophenyl)benzene-1,4-dicarboxylate
PubChem CID46894891
Molecular FormulaC19H19NO7
Molecular Weight373.36 g/mol
Exact Mass373.12
IUPAC Name1-O-ethyl 4-O-methyl 2-ethyl-3-hydroxy-5-(4-nitrophenyl)benzene-1,4-dicarboxylate
SMILESCCOC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)c(C(=O)OC)c(O)c1CC
InChIInChI=1S/C19H19NO7/c1-4-13-15(18(22)27-5-2)10-14(16(17(13)21)19(23)26-3)11-6-8-12(9-7-11)20(24)25/h6-10,21H,4-5H2,1-3H3
InChIKeyGKQWRIRAZAFHIT-UHFFFAOYSA-N
XLogP3.49
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 5,8-dibromo-3-(4-nitrophenyl)naphthalene-2-carboxylate
CID 71507880
trimethyl 6-(4-nitrophenyl)-3-phenylbenzene-1,2,4-tricarboxylate
CID 102205935
dimethyl 3-(4-nitrophenyl)benzene-1,2-dicarboxylate
CID 177479730
ethyl 6-(4-chlorophenyl)-4-hydroxy-2-methyl-3-[(4-nitrophenyl)methyl]benzoate
CID 102260133
methyl 2,4-dichloro-5-(4-nitrophenyl)benzoate
CID 54792410
ethyl 2-acetamido-5-nitrobenzoate
CID 141062854
ethyl 2,5-bis(4-nitrophenyl)furan-3-carboxylate
CID 44632724
diethyl 5-(4-nitrophenyl)furan-2,3-dicarboxylate
CID 164671795
ethyl 2-(ethoxycarbonylamino)-5-nitrobenzoate
CID 135043789
ethyl 2-(3-nitrophenyl)benzoate
CID 71742619
dimethyl 2-(4-nitrophenyl)-6-oxo-1H-pyridine-3,4-dicarboxylate
CID 10882134
diethyl 3-(4-nitrophenyl)-1H-pyrrole-2,4-dicarboxylate
CID 134695151

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-methyl 2-ethyl-3-hydroxy-5-(4-nitrophenyl)benzene-1,4-dicarboxylate?
The IUPAC name of 1-O-ethyl 4-O-methyl 2-ethyl-3-hydroxy-5-(4-nitrophenyl)benzene-1,4-dicarboxylate (CID 46894891) is 1-O-ethyl 4-O-methyl 2-ethyl-3-hydroxy-5-(4-nitrophenyl)benzene-1,4-dicarboxylate.
What is the SMILES notation for 1-O-ethyl 4-O-methyl 2-ethyl-3-hydroxy-5-(4-nitrophenyl)benzene-1,4-dicarboxylate?
The canonical SMILES for 1-O-ethyl 4-O-methyl 2-ethyl-3-hydroxy-5-(4-nitrophenyl)benzene-1,4-dicarboxylate is CCOC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)c(C(=O)OC)c(O)c1CC.
What is the InChIKey of 1-O-ethyl 4-O-methyl 2-ethyl-3-hydroxy-5-(4-nitrophenyl)benzene-1,4-dicarboxylate?
The InChIKey is GKQWRIRAZAFHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO7/c1-4-13-15(18(22)27-5-2)10-14(16(17(13)21)19(23)26-3)11-6-8-12(9-7-11)20(24)25/h6-10,21H,4-5H2,1-3H3.
What are the key properties of 1-O-ethyl 4-O-methyl 2-ethyl-3-hydroxy-5-(4-nitrophenyl)benzene-1,4-dicarboxylate?
1-O-ethyl 4-O-methyl 2-ethyl-3-hydroxy-5-(4-nitrophenyl)benzene-1,4-dicarboxylate has a molecular weight of 373.36 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-methyl 2-ethyl-3-hydroxy-5-(4-nitrophenyl)benzene-1,4-dicarboxylate is sourced from PubChem (CID 46894891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).