methyl 4-[2-(4-benzamidophenyl)-2-oxoethoxy]-3-nitrobenzoate

C23H18N2O7 — CID 30817127

IUPACmethyl 4-[2-(4-benzamidophenyl)-2-oxoethoxy]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(OCC(=O)c2ccc(NC(=O)c3ccccc3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H18N2O7/c1-31-23(28)17-9-12-21(19(13-17)25(29)30)32-14-20(26)15-7-10-18(11-8-15)24-22(27)16-5-3-2-4-6-16/h2-13H,14H2,1H3,(H,24,27)
InChIKeyRORVXWRVXKLAEC-UHFFFAOYSA-N
MW434.40 g/mol
LogP3.90
Rot. Bonds8

About methyl 4-[2-(4-benzamidophenyl)-2-oxoethoxy]-3-nitrobenzoate

methyl 4-[2-(4-benzamidophenyl)-2-oxoethoxy]-3-nitrobenzoate (PubChem CID 30817127) has the molecular formula C23H18N2O7 and a molecular weight of 434.40 g/mol. Its IUPAC name is methyl 4-[2-(4-benzamidophenyl)-2-oxoethoxy]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-[2-(4-benzamidophenyl)-2-oxoethoxy]-3-nitrobenzoate
PubChem CID30817127
Molecular FormulaC23H18N2O7
Molecular Weight434.40 g/mol
Exact Mass434.11
IUPAC Namemethyl 4-[2-(4-benzamidophenyl)-2-oxoethoxy]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(OCC(=O)c2ccc(NC(=O)c3ccccc3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H18N2O7/c1-31-23(28)17-9-12-21(19(13-17)25(29)30)32-14-20(26)15-7-10-18(11-8-15)24-22(27)16-5-3-2-4-6-16/h2-13H,14H2,1H3,(H,24,27)
InChIKeyRORVXWRVXKLAEC-UHFFFAOYSA-N
XLogP3.90
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.40
LogP ≤ 53.90
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

N-[4-[2-(4-methoxy-2-nitrophenoxy)acetyl]phenyl]benzamide
CID 8007533
methyl 4-[2-(3,4-dichlorophenyl)-2-oxoethoxy]-3-nitrobenzoate
CID 60545444
methyl 1-[2-(4-benzamidophenyl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55667611
methyl 4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-nitrobenzoate
CID 30122444
methyl 3-nitro-4-(2-phenylethoxy)benzoate
CID 51289560
ethyl 4-[(3-nitro-4-phenylmethoxybenzoyl)amino]benzoate
CID 66788761
methyl 4-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethoxy]-3-nitrobenzoate
CID 30123040
methyl 3-nitro-4-(trimethylsilylmethoxy)benzoate
CID 56529289
[2-(4-benzamidophenyl)-2-oxoethyl] 4-nitrobenzoate
CID 5209942
N'-benzoyl-4-ethoxy-3-nitrobenzohydrazide
CID 9391903
N-[4-[2-(2-iodophenoxy)acetyl]phenyl]benzamide
CID 38879314
methyl 4-[(4-chloro-3,5-dinitrobenzoyl)amino]benzoate
CID 4633777

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(4-benzamidophenyl)-2-oxoethoxy]-3-nitrobenzoate?
The IUPAC name of methyl 4-[2-(4-benzamidophenyl)-2-oxoethoxy]-3-nitrobenzoate (CID 30817127) is methyl 4-[2-(4-benzamidophenyl)-2-oxoethoxy]-3-nitrobenzoate.
What is the SMILES notation for methyl 4-[2-(4-benzamidophenyl)-2-oxoethoxy]-3-nitrobenzoate?
The canonical SMILES for methyl 4-[2-(4-benzamidophenyl)-2-oxoethoxy]-3-nitrobenzoate is COC(=O)c1ccc(OCC(=O)c2ccc(NC(=O)c3ccccc3)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-[2-(4-benzamidophenyl)-2-oxoethoxy]-3-nitrobenzoate?
The InChIKey is RORVXWRVXKLAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O7/c1-31-23(28)17-9-12-21(19(13-17)25(29)30)32-14-20(26)15-7-10-18(11-8-15)24-22(27)16-5-3-2-4-6-16/h2-13H,14H2,1H3,(H,24,27).
What are the key properties of methyl 4-[2-(4-benzamidophenyl)-2-oxoethoxy]-3-nitrobenzoate?
methyl 4-[2-(4-benzamidophenyl)-2-oxoethoxy]-3-nitrobenzoate has a molecular weight of 434.40 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(4-benzamidophenyl)-2-oxoethoxy]-3-nitrobenzoate is sourced from PubChem (CID 30817127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).