methyl 2-[4-fluoro-2-methoxy-3-[6-(methylamino)naphthalen-2-yl]-5-nitrophenyl]-2-methylpropanoate

C23H23FN2O5 — CID 144982389

IUPACmethyl 2-[4-fluoro-2-methoxy-3-[6-(methylamino)naphthalen-2-yl]-5-nitrophenyl]-2-methylpropanoate
SMILESCNc1ccc2cc(-c3c(F)c([N+](=O)[O-])cc(C(C)(C)C(=O)OC)c3OC)ccc2c1
InChIInChI=1S/C23H23FN2O5/c1-23(2,22(27)31-5)17-12-18(26(28)29)20(24)19(21(17)30-4)15-7-6-14-11-16(25-3)9-8-13(14)10-15/h6-12,25H,1-5H3
InChIKeyFVJQANNCSUKSFC-UHFFFAOYSA-N
MW426.44 g/mol
LogP5.05
Rot. Bonds6

About methyl 2-[4-fluoro-2-methoxy-3-[6-(methylamino)naphthalen-2-yl]-5-nitrophenyl]-2-methylpropanoate

methyl 2-[4-fluoro-2-methoxy-3-[6-(methylamino)naphthalen-2-yl]-5-nitrophenyl]-2-methylpropanoate (PubChem CID 144982389) has the molecular formula C23H23FN2O5 and a molecular weight of 426.44 g/mol. Its IUPAC name is methyl 2-[4-fluoro-2-methoxy-3-[6-(methylamino)naphthalen-2-yl]-5-nitrophenyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[4-fluoro-2-methoxy-3-[6-(methylamino)naphthalen-2-yl]-5-nitrophenyl]-2-methylpropanoate
PubChem CID144982389
Molecular FormulaC23H23FN2O5
Molecular Weight426.44 g/mol
Exact Mass426.16
IUPAC Namemethyl 2-[4-fluoro-2-methoxy-3-[6-(methylamino)naphthalen-2-yl]-5-nitrophenyl]-2-methylpropanoate
SMILESCNc1ccc2cc(-c3c(F)c([N+](=O)[O-])cc(C(C)(C)C(=O)OC)c3OC)ccc2c1
InChIInChI=1S/C23H23FN2O5/c1-23(2,22(27)31-5)17-12-18(26(28)29)20(24)19(21(17)30-4)15-7-6-14-11-16(25-3)9-8-13(14)10-15/h6-12,25H,1-5H3
InChIKeyFVJQANNCSUKSFC-UHFFFAOYSA-N
XLogP5.05
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.44
LogP ≤ 55.05
H-Bond Donors ≤ 51
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

3,4-difluoro-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 22465707
methyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]propanoate
CID 137332547
4-methoxy-N-methyl-3-nitroaniline
CID 4183507
4-fluoro-N-methyl-3-nitroaniline
CID 63089505
methyl 2-(5-fluoro-2-nitrophenoxy)-2-methylpropanoate
CID 18952075
methyl 2-(2,6-difluoro-4-nitrophenyl)-2-methylpropanoate
CID 118622713
methyl 2-(3-bromo-4-fluoro-2-methoxy-5-nitrophenyl)acetate
CID 118612852
2-fluoro-1-methoxy-5-methyl-3-nitrobenzene
CID 131213041
methyl 2-(3,5-diiodo-2-methoxyphenyl)-2-methylpropanoate
CID 57419460
2-fluoro-5-methoxy-1-methyl-3-nitrobenzene
CID 118816436
3,4-difluoro-N-(3-fluoro-4-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 22465638
N-(4-fluorophenyl)-5-(methylamino)-2-nitrobenzamide
CID 62167428

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-fluoro-2-methoxy-3-[6-(methylamino)naphthalen-2-yl]-5-nitrophenyl]-2-methylpropanoate?
The IUPAC name of methyl 2-[4-fluoro-2-methoxy-3-[6-(methylamino)naphthalen-2-yl]-5-nitrophenyl]-2-methylpropanoate (CID 144982389) is methyl 2-[4-fluoro-2-methoxy-3-[6-(methylamino)naphthalen-2-yl]-5-nitrophenyl]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[4-fluoro-2-methoxy-3-[6-(methylamino)naphthalen-2-yl]-5-nitrophenyl]-2-methylpropanoate?
The canonical SMILES for methyl 2-[4-fluoro-2-methoxy-3-[6-(methylamino)naphthalen-2-yl]-5-nitrophenyl]-2-methylpropanoate is CNc1ccc2cc(-c3c(F)c([N+](=O)[O-])cc(C(C)(C)C(=O)OC)c3OC)ccc2c1.
What is the InChIKey of methyl 2-[4-fluoro-2-methoxy-3-[6-(methylamino)naphthalen-2-yl]-5-nitrophenyl]-2-methylpropanoate?
The InChIKey is FVJQANNCSUKSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O5/c1-23(2,22(27)31-5)17-12-18(26(28)29)20(24)19(21(17)30-4)15-7-6-14-11-16(25-3)9-8-13(14)10-15/h6-12,25H,1-5H3.
What are the key properties of methyl 2-[4-fluoro-2-methoxy-3-[6-(methylamino)naphthalen-2-yl]-5-nitrophenyl]-2-methylpropanoate?
methyl 2-[4-fluoro-2-methoxy-3-[6-(methylamino)naphthalen-2-yl]-5-nitrophenyl]-2-methylpropanoate has a molecular weight of 426.44 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-fluoro-2-methoxy-3-[6-(methylamino)naphthalen-2-yl]-5-nitrophenyl]-2-methylpropanoate is sourced from PubChem (CID 144982389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).