dimethyl 3-nitro-5-(2-phenylmethoxyethyl)benzene-1,2-dicarboxylate

C19H19NO7 — CID 166152247

IUPACdimethyl 3-nitro-5-(2-phenylmethoxyethyl)benzene-1,2-dicarboxylate
SMILESCOC(=O)c1cc(CCOCc2ccccc2)cc([N+](=O)[O-])c1C(=O)OC
InChIInChI=1S/C19H19NO7/c1-25-18(21)15-10-14(8-9-27-12-13-6-4-3-5-7-13)11-16(20(23)24)17(15)19(22)26-2/h3-7,10-11H,8-9,12H2,1-2H3
InChIKeyRWWAPSWEXIDKQA-UHFFFAOYSA-N
MW373.36 g/mol
LogP2.93
Rot. Bonds8

About dimethyl 3-nitro-5-(2-phenylmethoxyethyl)benzene-1,2-dicarboxylate

dimethyl 3-nitro-5-(2-phenylmethoxyethyl)benzene-1,2-dicarboxylate (PubChem CID 166152247) has the molecular formula C19H19NO7 and a molecular weight of 373.36 g/mol. Its IUPAC name is dimethyl 3-nitro-5-(2-phenylmethoxyethyl)benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-nitro-5-(2-phenylmethoxyethyl)benzene-1,2-dicarboxylate
PubChem CID166152247
Molecular FormulaC19H19NO7
Molecular Weight373.36 g/mol
Exact Mass373.12
IUPAC Namedimethyl 3-nitro-5-(2-phenylmethoxyethyl)benzene-1,2-dicarboxylate
SMILESCOC(=O)c1cc(CCOCc2ccccc2)cc([N+](=O)[O-])c1C(=O)OC
InChIInChI=1S/C19H19NO7/c1-25-18(21)15-10-14(8-9-27-12-13-6-4-3-5-7-13)11-16(20(23)24)17(15)19(22)26-2/h3-7,10-11H,8-9,12H2,1-2H3
InChIKeyRWWAPSWEXIDKQA-UHFFFAOYSA-N
XLogP2.93
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 5-methoxy-2-nitro-4-phenylmethoxybenzoate
CID 22667033
methyl 2-(2-phenylmethoxyethyl)-1H-indole-3-carboxylate
CID 24988540
methyl 3-nitro-4-(2-phenylethoxy)benzoate
CID 51289560
methyl 4-nitro-5-(2-phenylethyl)thiophene-2-carboxylate
CID 141109635
2-nitro-5-(2-phenylmethoxyethoxy)benzoic acid
CID 12719183
methyl 2-(4-methoxycarbonyl-2-nitrophenoxy)-4-methyl-6-phenylmethoxybenzoate
CID 67553054
methyl 4-(aminomethyl)-2-nitrobenzoate
CID 22494952
methyl 5-(2-phenylmethoxyethyl)-1H-pyrazole-3-carboxylate
CID 137425461
methyl 3,5-dinitro-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxybenzoate
CID 72823442
methyl 2-benzoyl-3-nitrobenzoate
CID 13401215
methyl 2-(chloromethyl)-4-methyl-6-nitrobenzoate
CID 171024015
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(3-phenylmethoxypropyl)acetamide
CID 46546116

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-nitro-5-(2-phenylmethoxyethyl)benzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-nitro-5-(2-phenylmethoxyethyl)benzene-1,2-dicarboxylate (CID 166152247) is dimethyl 3-nitro-5-(2-phenylmethoxyethyl)benzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-nitro-5-(2-phenylmethoxyethyl)benzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-nitro-5-(2-phenylmethoxyethyl)benzene-1,2-dicarboxylate is COC(=O)c1cc(CCOCc2ccccc2)cc([N+](=O)[O-])c1C(=O)OC.
What is the InChIKey of dimethyl 3-nitro-5-(2-phenylmethoxyethyl)benzene-1,2-dicarboxylate?
The InChIKey is RWWAPSWEXIDKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO7/c1-25-18(21)15-10-14(8-9-27-12-13-6-4-3-5-7-13)11-16(20(23)24)17(15)19(22)26-2/h3-7,10-11H,8-9,12H2,1-2H3.
What are the key properties of dimethyl 3-nitro-5-(2-phenylmethoxyethyl)benzene-1,2-dicarboxylate?
dimethyl 3-nitro-5-(2-phenylmethoxyethyl)benzene-1,2-dicarboxylate has a molecular weight of 373.36 g/mol, XLogP of 2.93, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-nitro-5-(2-phenylmethoxyethyl)benzene-1,2-dicarboxylate is sourced from PubChem (CID 166152247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).