methyl 2-[3-(2-formyl-4-nitrophenoxy)-4-methoxyphenyl]acetate

C17H15NO7 — CID 86677221

IUPACmethyl 2-[3-(2-formyl-4-nitrophenoxy)-4-methoxyphenyl]acetate
SMILESCOC(=O)Cc1ccc(OC)c(Oc2ccc([N+](=O)[O-])cc2C=O)c1
InChIInChI=1S/C17H15NO7/c1-23-15-5-3-11(8-17(20)24-2)7-16(15)25-14-6-4-13(18(21)22)9-12(14)10-19/h3-7,9-10H,8H2,1-2H3
InChIKeyQUTFBEHSEMXRLY-UHFFFAOYSA-N
MW345.31 g/mol
LogP2.92
Rot. Bonds7

About methyl 2-[3-(2-formyl-4-nitrophenoxy)-4-methoxyphenyl]acetate

methyl 2-[3-(2-formyl-4-nitrophenoxy)-4-methoxyphenyl]acetate (PubChem CID 86677221) has the molecular formula C17H15NO7 and a molecular weight of 345.31 g/mol. Its IUPAC name is methyl 2-[3-(2-formyl-4-nitrophenoxy)-4-methoxyphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(2-formyl-4-nitrophenoxy)-4-methoxyphenyl]acetate
PubChem CID86677221
Molecular FormulaC17H15NO7
Molecular Weight345.31 g/mol
Exact Mass345.08
IUPAC Namemethyl 2-[3-(2-formyl-4-nitrophenoxy)-4-methoxyphenyl]acetate
SMILESCOC(=O)Cc1ccc(OC)c(Oc2ccc([N+](=O)[O-])cc2C=O)c1
InChIInChI=1S/C17H15NO7/c1-23-15-5-3-11(8-17(20)24-2)7-16(15)25-14-6-4-13(18(21)22)9-12(14)10-19/h3-7,9-10H,8H2,1-2H3
InChIKeyQUTFBEHSEMXRLY-UHFFFAOYSA-N
XLogP2.92
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

2-(2-methoxyphenoxy)-5-nitrobenzaldehyde
CID 43113890
methyl 3-(2-formyl-4-nitrophenoxy)propanoate
CID 63950739
2-(4-methoxyphenoxy)-5-nitrobenzaldehyde
CID 43113892
2-[(4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde
CID 28880484
2-methoxy-4-nitrobenzaldehyde
CID 2759599
2-[(3-fluoro-4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde
CID 8534779
methyl 2-(2-formyl-6-methyl-4-nitrophenyl)acetate
CID 171024715
bis[2-[(3,4-dimethoxyphenyl)methyl]-4-nitrophenyl] carbonate
CID 142685893
methyl 2-[3-[4-amino-2-(tert-butylsulfanylmethyl)phenoxy]-4-methoxyphenyl]acetate
CID 86677222
2-[2-(2-methoxyphenoxy)-5-nitrophenyl]acetic acid
CID 134869553
1-[4-(2-methoxy-5-nitrophenoxy)phenyl]-N-methylmethanamine
CID 61032053
methyl 2-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]acetate
CID 164723752

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(2-formyl-4-nitrophenoxy)-4-methoxyphenyl]acetate?
The IUPAC name of methyl 2-[3-(2-formyl-4-nitrophenoxy)-4-methoxyphenyl]acetate (CID 86677221) is methyl 2-[3-(2-formyl-4-nitrophenoxy)-4-methoxyphenyl]acetate.
What is the SMILES notation for methyl 2-[3-(2-formyl-4-nitrophenoxy)-4-methoxyphenyl]acetate?
The canonical SMILES for methyl 2-[3-(2-formyl-4-nitrophenoxy)-4-methoxyphenyl]acetate is COC(=O)Cc1ccc(OC)c(Oc2ccc([N+](=O)[O-])cc2C=O)c1.
What is the InChIKey of methyl 2-[3-(2-formyl-4-nitrophenoxy)-4-methoxyphenyl]acetate?
The InChIKey is QUTFBEHSEMXRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO7/c1-23-15-5-3-11(8-17(20)24-2)7-16(15)25-14-6-4-13(18(21)22)9-12(14)10-19/h3-7,9-10H,8H2,1-2H3.
What are the key properties of methyl 2-[3-(2-formyl-4-nitrophenoxy)-4-methoxyphenyl]acetate?
methyl 2-[3-(2-formyl-4-nitrophenoxy)-4-methoxyphenyl]acetate has a molecular weight of 345.31 g/mol, XLogP of 2.92, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2-formyl-4-nitrophenoxy)-4-methoxyphenyl]acetate is sourced from PubChem (CID 86677221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).