3-O-(4-acetylphenyl) 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate

C17H13NO7 — CID 2666968

IUPAC3-O-(4-acetylphenyl) 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)Oc2ccc(C(C)=O)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H13NO7/c1-10(19)11-3-5-15(6-4-11)25-17(21)13-7-12(16(20)24-2)8-14(9-13)18(22)23/h3-9H,1-2H3
InChIKeyLASFJPSQUCTBNY-UHFFFAOYSA-N
MW343.29 g/mol
LogP2.80
Rot. Bonds5

About 3-O-(4-acetylphenyl) 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate

3-O-(4-acetylphenyl) 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate (PubChem CID 2666968) has the molecular formula C17H13NO7 and a molecular weight of 343.29 g/mol. Its IUPAC name is 3-O-(4-acetylphenyl) 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-(4-acetylphenyl) 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
PubChem CID2666968
Molecular FormulaC17H13NO7
Molecular Weight343.29 g/mol
Exact Mass343.07
IUPAC Name3-O-(4-acetylphenyl) 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)Oc2ccc(C(C)=O)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H13NO7/c1-10(19)11-3-5-15(6-4-11)25-17(21)13-7-12(16(20)24-2)8-14(9-13)18(22)23/h3-9H,1-2H3
InChIKeyLASFJPSQUCTBNY-UHFFFAOYSA-N
XLogP2.80
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 52.80
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-O-methyl 3-O-(4-nitrophenyl) 5-hydroxybenzene-1,3-dicarboxylate
CID 58003779
[4-(4-methoxycarbonylphenyl)phenyl] 3,5-diacetylbenzoate
CID 54412495
3-O-[1-(4-acetylanilino)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 16796602
(4-acetylphenyl) 2-chloro-5-nitrobenzoate
CID 775373
methyl 3-(methoxycarbamoyl)-5-nitrobenzoate
CID 33100164
CID 57465046
CID 57465046
(4-acetylphenyl) 3-acetylbenzoate
CID 58763507
(3-acetylphenyl) 3-nitrobenzoate
CID 785188
(4-methoxycarbonylphenyl) 4-(methylamino)-3-nitrobenzoate
CID 7409288
(4-acetylphenyl) 5-(4-nitrophenyl)furan-2-carboxylate
CID 8001265
3-O-[2-(4-methoxyphenyl)ethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 2662406
5-O-methyl 1-O,3-O-diphenyl benzene-1,3,5-tricarboxylate
CID 71365622

Frequently Asked Questions

What is the IUPAC name of 3-O-(4-acetylphenyl) 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate?
The IUPAC name of 3-O-(4-acetylphenyl) 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate (CID 2666968) is 3-O-(4-acetylphenyl) 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-(4-acetylphenyl) 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-(4-acetylphenyl) 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)Oc2ccc(C(C)=O)cc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-O-(4-acetylphenyl) 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate?
The InChIKey is LASFJPSQUCTBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO7/c1-10(19)11-3-5-15(6-4-11)25-17(21)13-7-12(16(20)24-2)8-14(9-13)18(22)23/h3-9H,1-2H3.
What are the key properties of 3-O-(4-acetylphenyl) 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate?
3-O-(4-acetylphenyl) 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate has a molecular weight of 343.29 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(4-acetylphenyl) 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate is sourced from PubChem (CID 2666968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).