methyl 4-[(3-acetyl-4-hydroxyphenoxy)methyl]-3-nitrobenzoate

C17H15NO7 — CID 164874657

IUPACmethyl 4-[(3-acetyl-4-hydroxyphenoxy)methyl]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(COc2ccc(O)c(C(C)=O)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15NO7/c1-10(19)14-8-13(5-6-16(14)20)25-9-12-4-3-11(17(21)24-2)7-15(12)18(22)23/h3-8,20H,9H2,1-2H3
InChIKeyIXGSIPPXBXHLNG-UHFFFAOYSA-N
MW345.31 g/mol
LogP2.87
Rot. Bonds6

About methyl 4-[(3-acetyl-4-hydroxyphenoxy)methyl]-3-nitrobenzoate

methyl 4-[(3-acetyl-4-hydroxyphenoxy)methyl]-3-nitrobenzoate (PubChem CID 164874657) has the molecular formula C17H15NO7 and a molecular weight of 345.31 g/mol. Its IUPAC name is methyl 4-[(3-acetyl-4-hydroxyphenoxy)methyl]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-[(3-acetyl-4-hydroxyphenoxy)methyl]-3-nitrobenzoate
PubChem CID164874657
Molecular FormulaC17H15NO7
Molecular Weight345.31 g/mol
Exact Mass345.08
IUPAC Namemethyl 4-[(3-acetyl-4-hydroxyphenoxy)methyl]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(COc2ccc(O)c(C(C)=O)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15NO7/c1-10(19)14-8-13(5-6-16(14)20)25-9-12-4-3-11(17(21)24-2)7-15(12)18(22)23/h3-8,20H,9H2,1-2H3
InChIKeyIXGSIPPXBXHLNG-UHFFFAOYSA-N
XLogP2.87
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 52.87
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

methyl 4-[(2-nitrophenyl)methoxy]benzoate
CID 26218557
methyl 4-(aminomethyl)-3-nitrobenzoate
CID 53419662
1-[4-[(2-hydroxyphenyl)methoxy]-2-nitrophenyl]ethanone
CID 91863294
methyl 3-[(2-bromo-5-methoxycarbonylphenyl)methoxy]-4-nitrobenzoate
CID 139932804
methyl 4-(cyclohexylmethyl)-3-nitrobenzoate
CID 158001180
methyl 2-acetyl-5-[(3-nitrophenyl)methoxy]benzoate
CID 91864085
methyl 4-[(1-methylimidazol-2-yl)methyl]-3-nitrobenzoate
CID 115512525
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
methyl 4-[(4-acetyl-3-ethylphenoxy)methyl]benzoate
CID 91864413
methyl 3-bromo-4-[(3,4-dimethylphenoxy)methyl]benzoate
CID 957502
methyl 3-[(4-amino-3-nitrophenoxy)methyl]benzoate
CID 10662091
methyl 4-[(Z)-3-hydroxy-4-methoxy-4-oxobut-2-en-2-yl]-3-nitrobenzoate
CID 135153701

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-acetyl-4-hydroxyphenoxy)methyl]-3-nitrobenzoate?
The IUPAC name of methyl 4-[(3-acetyl-4-hydroxyphenoxy)methyl]-3-nitrobenzoate (CID 164874657) is methyl 4-[(3-acetyl-4-hydroxyphenoxy)methyl]-3-nitrobenzoate.
What is the SMILES notation for methyl 4-[(3-acetyl-4-hydroxyphenoxy)methyl]-3-nitrobenzoate?
The canonical SMILES for methyl 4-[(3-acetyl-4-hydroxyphenoxy)methyl]-3-nitrobenzoate is COC(=O)c1ccc(COc2ccc(O)c(C(C)=O)c2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-[(3-acetyl-4-hydroxyphenoxy)methyl]-3-nitrobenzoate?
The InChIKey is IXGSIPPXBXHLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO7/c1-10(19)14-8-13(5-6-16(14)20)25-9-12-4-3-11(17(21)24-2)7-15(12)18(22)23/h3-8,20H,9H2,1-2H3.
What are the key properties of methyl 4-[(3-acetyl-4-hydroxyphenoxy)methyl]-3-nitrobenzoate?
methyl 4-[(3-acetyl-4-hydroxyphenoxy)methyl]-3-nitrobenzoate has a molecular weight of 345.31 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-acetyl-4-hydroxyphenoxy)methyl]-3-nitrobenzoate is sourced from PubChem (CID 164874657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).