methyl 2-[5-methoxy-2-(4-methoxy-2-nitrophenyl)phenyl]acetate

C17H17NO6 — CID 164598415

IUPACmethyl 2-[5-methoxy-2-(4-methoxy-2-nitrophenyl)phenyl]acetate
SMILESCOC(=O)Cc1cc(OC)ccc1-c1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17NO6/c1-22-12-4-6-14(11(8-12)9-17(19)24-3)15-7-5-13(23-2)10-16(15)18(20)21/h4-8,10H,9H2,1-3H3
InChIKeyGPFCOKDEMHJIGH-UHFFFAOYSA-N
MW331.32 g/mol
LogP2.99
Rot. Bonds6

About methyl 2-[5-methoxy-2-(4-methoxy-2-nitrophenyl)phenyl]acetate

methyl 2-[5-methoxy-2-(4-methoxy-2-nitrophenyl)phenyl]acetate (PubChem CID 164598415) has the molecular formula C17H17NO6 and a molecular weight of 331.32 g/mol. Its IUPAC name is methyl 2-[5-methoxy-2-(4-methoxy-2-nitrophenyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-methoxy-2-(4-methoxy-2-nitrophenyl)phenyl]acetate
PubChem CID164598415
Molecular FormulaC17H17NO6
Molecular Weight331.32 g/mol
Exact Mass331.11
IUPAC Namemethyl 2-[5-methoxy-2-(4-methoxy-2-nitrophenyl)phenyl]acetate
SMILESCOC(=O)Cc1cc(OC)ccc1-c1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17NO6/c1-22-12-4-6-14(11(8-12)9-17(19)24-3)15-7-5-13(23-2)10-16(15)18(20)21/h4-8,10H,9H2,1-3H3
InChIKeyGPFCOKDEMHJIGH-UHFFFAOYSA-N
XLogP2.99
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 52.99
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-(5-methoxy-2-methylphenyl)acetate
CID 170997183
methyl 2-(2-amino-4-methoxy-6-nitrophenyl)acetate
CID 171030688
4-methoxy-2-nitro-1-phenylbenzene
CID 11401937
methyl 2-(2-nitrophenyl)acetate
CID 520464
ethane;2-ethyl-4-methoxy-1-nitrobenzene
CID 176687552
(4-methoxy-2-nitrophenyl) propanoate
CID 58225888
(5-methoxy-2-nitrophenyl)methyl acetate
CID 70659279
2-(hydroxymethyl)-2-(5-methoxy-2-nitroanilino)propane-1,3-diol
CID 107849465
4-methoxy-2-(5-methoxy-2-nitrophenyl)-1-nitrobenzene
CID 12582438
methyl 2-(2-acetyl-5-methoxyphenyl)acetate
CID 10632802
4-methoxy-1-(methoxymethyl)-2-nitrobenzene
CID 10584070
methyl 2-[5-(1-ethylcyclopropyl)oxy-2-nitrophenyl]acetate
CID 177186106

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-methoxy-2-(4-methoxy-2-nitrophenyl)phenyl]acetate?
The IUPAC name of methyl 2-[5-methoxy-2-(4-methoxy-2-nitrophenyl)phenyl]acetate (CID 164598415) is methyl 2-[5-methoxy-2-(4-methoxy-2-nitrophenyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[5-methoxy-2-(4-methoxy-2-nitrophenyl)phenyl]acetate?
The canonical SMILES for methyl 2-[5-methoxy-2-(4-methoxy-2-nitrophenyl)phenyl]acetate is COC(=O)Cc1cc(OC)ccc1-c1ccc(OC)cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[5-methoxy-2-(4-methoxy-2-nitrophenyl)phenyl]acetate?
The InChIKey is GPFCOKDEMHJIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6/c1-22-12-4-6-14(11(8-12)9-17(19)24-3)15-7-5-13(23-2)10-16(15)18(20)21/h4-8,10H,9H2,1-3H3.
What are the key properties of methyl 2-[5-methoxy-2-(4-methoxy-2-nitrophenyl)phenyl]acetate?
methyl 2-[5-methoxy-2-(4-methoxy-2-nitrophenyl)phenyl]acetate has a molecular weight of 331.32 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-methoxy-2-(4-methoxy-2-nitrophenyl)phenyl]acetate is sourced from PubChem (CID 164598415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).