methyl 2-methoxy-5-[2-(4-nitrophenyl)-2-oxoethyl]benzoate

C17H15NO6 — CID 165436392

IUPACmethyl 2-methoxy-5-[2-(4-nitrophenyl)-2-oxoethyl]benzoate
SMILESCOC(=O)c1cc(CC(=O)c2ccc([N+](=O)[O-])cc2)ccc1OC
InChIInChI=1S/C17H15NO6/c1-23-16-8-3-11(9-14(16)17(20)24-2)10-15(19)12-4-6-13(7-5-12)18(21)22/h3-9H,10H2,1-2H3
InChIKeyBTXGQGFLHZIXIH-UHFFFAOYSA-N
MW329.31 g/mol
LogP2.82
Rot. Bonds6

About methyl 2-methoxy-5-[2-(4-nitrophenyl)-2-oxoethyl]benzoate

methyl 2-methoxy-5-[2-(4-nitrophenyl)-2-oxoethyl]benzoate (PubChem CID 165436392) has the molecular formula C17H15NO6 and a molecular weight of 329.31 g/mol. Its IUPAC name is methyl 2-methoxy-5-[2-(4-nitrophenyl)-2-oxoethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-methoxy-5-[2-(4-nitrophenyl)-2-oxoethyl]benzoate
PubChem CID165436392
Molecular FormulaC17H15NO6
Molecular Weight329.31 g/mol
Exact Mass329.09
IUPAC Namemethyl 2-methoxy-5-[2-(4-nitrophenyl)-2-oxoethyl]benzoate
SMILESCOC(=O)c1cc(CC(=O)c2ccc([N+](=O)[O-])cc2)ccc1OC
InChIInChI=1S/C17H15NO6/c1-23-16-8-3-11(9-14(16)17(20)24-2)10-15(19)12-4-6-13(7-5-12)18(21)22/h3-9H,10H2,1-2H3
InChIKeyBTXGQGFLHZIXIH-UHFFFAOYSA-N
XLogP2.82
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-methoxy-5-(4-nitrophenyl)benzoate
CID 69207939
methyl 2-methoxy-5-(4-nitrophenyl)sulfanylbenzoate
CID 91878933
2-(4-methylphenyl)-1-(4-nitrophenyl)ethanone
CID 61077720
methyl 2-[2-(4-nitrophenyl)acetyl]benzoate
CID 71393749
[2-(4-methylphenyl)-2-oxoethyl] 2-methoxy-5-nitrobenzoate
CID 31805255
2-(2-methoxyphenyl)-1-(4-nitrophenyl)ethanone
CID 61079159
methyl 2-methoxy-4-nitrobenzoate
CID 10798535
1-(4-nitrophenyl)-2-[4-[4-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]phenyl]ethanone
CID 159718467
methyl 2-methoxy-5-[(4-nitrophenoxy)carbonylamino]benzoate
CID 58572101
methyl 2-methoxy-5-[[[2-(2-nitrophenyl)acetyl]amino]methyl]benzoate
CID 27817613
2-(3-methoxy-4-nitrophenyl)-1-phenylethanone
CID 63676279
[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,4-dimethoxybenzoate
CID 2862123

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-5-[2-(4-nitrophenyl)-2-oxoethyl]benzoate?
The IUPAC name of methyl 2-methoxy-5-[2-(4-nitrophenyl)-2-oxoethyl]benzoate (CID 165436392) is methyl 2-methoxy-5-[2-(4-nitrophenyl)-2-oxoethyl]benzoate.
What is the SMILES notation for methyl 2-methoxy-5-[2-(4-nitrophenyl)-2-oxoethyl]benzoate?
The canonical SMILES for methyl 2-methoxy-5-[2-(4-nitrophenyl)-2-oxoethyl]benzoate is COC(=O)c1cc(CC(=O)c2ccc([N+](=O)[O-])cc2)ccc1OC.
What is the InChIKey of methyl 2-methoxy-5-[2-(4-nitrophenyl)-2-oxoethyl]benzoate?
The InChIKey is BTXGQGFLHZIXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO6/c1-23-16-8-3-11(9-14(16)17(20)24-2)10-15(19)12-4-6-13(7-5-12)18(21)22/h3-9H,10H2,1-2H3.
What are the key properties of methyl 2-methoxy-5-[2-(4-nitrophenyl)-2-oxoethyl]benzoate?
methyl 2-methoxy-5-[2-(4-nitrophenyl)-2-oxoethyl]benzoate has a molecular weight of 329.31 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-5-[2-(4-nitrophenyl)-2-oxoethyl]benzoate is sourced from PubChem (CID 165436392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).