methyl 3-[5-acetamido-4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-2-methoxyanilino]propanoate

C19H19FN6O8 — CID 155148661

IUPACmethyl 3-[5-acetamido-4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-2-methoxyanilino]propanoate
SMILESCOC(=O)CCNc1cc(NC(C)=O)c(/N=N/c2cc(F)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C19H19FN6O8/c1-10(27)22-12-7-15(21-5-4-19(28)34-3)18(33-2)8-13(12)23-24-14-6-11(20)16(25(29)30)9-17(14)26(31)32/h6-9,21H,4-5H2,1-3H3,(H,22,27)/b24-23+
InChIKeyKEBCEJZTVWFUQV-WCWDXBQESA-N
MW478.39 g/mol
LogP4.00
Rot. Bonds10

About methyl 3-[5-acetamido-4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-2-methoxyanilino]propanoate

methyl 3-[5-acetamido-4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-2-methoxyanilino]propanoate (PubChem CID 155148661) has the molecular formula C19H19FN6O8 and a molecular weight of 478.39 g/mol. Its IUPAC name is methyl 3-[5-acetamido-4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-2-methoxyanilino]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-acetamido-4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-2-methoxyanilino]propanoate
PubChem CID155148661
Molecular FormulaC19H19FN6O8
Molecular Weight478.39 g/mol
Exact Mass478.12
IUPAC Namemethyl 3-[5-acetamido-4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-2-methoxyanilino]propanoate
SMILESCOC(=O)CCNc1cc(NC(C)=O)c(/N=N/c2cc(F)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C19H19FN6O8/c1-10(27)22-12-7-15(21-5-4-19(28)34-3)18(33-2)8-13(12)23-24-14-6-11(20)16(25(29)30)9-17(14)26(31)32/h6-9,21H,4-5H2,1-3H3,(H,22,27)/b24-23+
InChIKeyKEBCEJZTVWFUQV-WCWDXBQESA-N
XLogP4.00
TPSA187.66 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.39
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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

N-[5-[bis(2-methoxyethyl)amino]-2-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide
CID 155699021
methyl 3-(4,5-difluoro-2-nitroanilino)propanoate
CID 112751953
methyl 3-[5-acetamido-4-[(2,4-dinitro-5-thiocyanatophenyl)diazenyl]-2-methoxy-N-(3-methoxy-3-oxopropyl)anilino]propanoate
CID 155699051
ethyl 3-(2-fluoro-5-methoxy-4-nitroanilino)propanoate
CID 107260005
methyl 3-(5-acetamido-4-formyl-2-methoxyanilino)propanoate
CID 21484835
N-[5-(benzylamino)-2-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide;N-[5-[benzyl(2-ethoxyethyl)amino]-2-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide;N-[5-[benzyl(2-methoxyethyl)amino]-2-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide;N-[5-butyl-2-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide;N-[5-(diethylamino)-2-[(5-fluoro-2,4-dinitrophenyl)diazenyl]phenyl]acetamide
CID 164975401
methyl 3-[5-acetamido-4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-N-ethyl-2-methoxyanilino]propanoate
CID 155699071
2-methylprop-2-enyl 3-[5-acetamido-N-ethyl-4-[(5-isocyanosulfanyl-2,4-dinitrophenyl)diazenyl]-2-methoxyanilino]propanoate
CID 164959642
N-[5-(diethylamino)-2-[(5-fluoro-2,4-dinitrophenyl)diazenyl]phenyl]propanamide
CID 155150461
N-[5-(diethylamino)-2-[(2,4-dinitro-5-propoxyphenyl)diazenyl]phenyl]acetamide
CID 10994155
ethane;methyl 3-(4-bromo-2-nitroanilino)propanoate
CID 142039549
N-(4-fluoro-2-methoxyphenyl)-3-(2-nitroanilino)propanamide
CID 86926664

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-acetamido-4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-2-methoxyanilino]propanoate?
The IUPAC name of methyl 3-[5-acetamido-4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-2-methoxyanilino]propanoate (CID 155148661) is methyl 3-[5-acetamido-4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-2-methoxyanilino]propanoate.
What is the SMILES notation for methyl 3-[5-acetamido-4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-2-methoxyanilino]propanoate?
The canonical SMILES for methyl 3-[5-acetamido-4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-2-methoxyanilino]propanoate is COC(=O)CCNc1cc(NC(C)=O)c(/N=N/c2cc(F)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC.
What is the InChIKey of methyl 3-[5-acetamido-4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-2-methoxyanilino]propanoate?
The InChIKey is KEBCEJZTVWFUQV-WCWDXBQESA-N. The full InChI is InChI=1S/C19H19FN6O8/c1-10(27)22-12-7-15(21-5-4-19(28)34-3)18(33-2)8-13(12)23-24-14-6-11(20)16(25(29)30)9-17(14)26(31)32/h6-9,21H,4-5H2,1-3H3,(H,22,27)/b24-23+.
What are the key properties of methyl 3-[5-acetamido-4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-2-methoxyanilino]propanoate?
methyl 3-[5-acetamido-4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-2-methoxyanilino]propanoate has a molecular weight of 478.39 g/mol, XLogP of 4.00, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-acetamido-4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-2-methoxyanilino]propanoate is sourced from PubChem (CID 155148661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).