3-O-[2-(4-methoxyphenyl)ethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate

C18H17NO7 — CID 2662406

IUPAC3-O-[2-(4-methoxyphenyl)ethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OCCc2ccc(OC)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H17NO7/c1-24-16-5-3-12(4-6-16)7-8-26-18(21)14-9-13(17(20)25-2)10-15(11-14)19(22)23/h3-6,9-11H,7-8H2,1-2H3
InChIKeyUROMMLFNAGTPPZ-UHFFFAOYSA-N
MW359.33 g/mol
LogP2.79
Rot. Bonds7

About 3-O-[2-(4-methoxyphenyl)ethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate

3-O-[2-(4-methoxyphenyl)ethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate (PubChem CID 2662406) has the molecular formula C18H17NO7 and a molecular weight of 359.33 g/mol. Its IUPAC name is 3-O-[2-(4-methoxyphenyl)ethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-[2-(4-methoxyphenyl)ethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
PubChem CID2662406
Molecular FormulaC18H17NO7
Molecular Weight359.33 g/mol
Exact Mass359.10
IUPAC Name3-O-[2-(4-methoxyphenyl)ethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OCCc2ccc(OC)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H17NO7/c1-24-16-5-3-12(4-6-16)7-8-26-18(21)14-9-13(17(20)25-2)10-15(11-14)19(22)23/h3-6,9-11H,7-8H2,1-2H3
InChIKeyUROMMLFNAGTPPZ-UHFFFAOYSA-N
XLogP2.79
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 52.79
H-Bond Donors ≤ 50
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

methyl 3-[2-[4-(difluoromethoxy)phenyl]ethylcarbamoyl]-5-nitrobenzoate
CID 9112906
methyl 3-(hydroxymethyl)-5-nitrobenzoate
CID 10703703
1-O-methyl 3-O-[2-(methylamino)-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate
CID 2429676
3-O-(4-acetylphenyl) 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 2666968
methyl 3-(methoxycarbamoyl)-5-nitrobenzoate
CID 33100164
ethyl 3-[[2-(4-methoxyanilino)-2-oxoethyl]-methylcarbamoyl]-5-nitrobenzoate
CID 9438488
4-[(4-methoxyphenyl)methoxy]butyl 4-nitrobenzoate
CID 15358066
2-(4-methoxyphenyl)ethyl 4-(acetamidomethyl)benzoate
CID 46819126
methyl 3-[(4-methylphenyl)methylcarbamoyl]-5-nitrobenzoate
CID 1279660
methyl 3-[methyl-[2-(4-methylphenoxy)ethyl]carbamoyl]-5-nitrobenzoate
CID 27447823
2-methoxyethyl 4-[(3,5-dinitrobenzoyl)amino]benzoate
CID 19169304
methyl 3-[(3-methoxyphenyl)carbamoyl]-5-nitrobenzoate
CID 743798

Frequently Asked Questions

What is the IUPAC name of 3-O-[2-(4-methoxyphenyl)ethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate?
The IUPAC name of 3-O-[2-(4-methoxyphenyl)ethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate (CID 2662406) is 3-O-[2-(4-methoxyphenyl)ethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-[2-(4-methoxyphenyl)ethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-[2-(4-methoxyphenyl)ethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OCCc2ccc(OC)cc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-O-[2-(4-methoxyphenyl)ethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate?
The InChIKey is UROMMLFNAGTPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO7/c1-24-16-5-3-12(4-6-16)7-8-26-18(21)14-9-13(17(20)25-2)10-15(11-14)19(22)23/h3-6,9-11H,7-8H2,1-2H3.
What are the key properties of 3-O-[2-(4-methoxyphenyl)ethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate?
3-O-[2-(4-methoxyphenyl)ethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate has a molecular weight of 359.33 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[2-(4-methoxyphenyl)ethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate is sourced from PubChem (CID 2662406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).