ethyl N-[2-amino-3-nitro-6-[(E)-pent-3-enoxy]-4-pyridinyl]-N-[(3-fluoro-5-prop-2-enoxyphenyl)methyl]carbamate

C23H27FN4O6 — CID 138563942

IUPACethyl N-[2-amino-3-nitro-6-[(E)-pent-3-enoxy]-4-pyridinyl]-N-[(3-fluoro-5-prop-2-enoxyphenyl)methyl]carbamate
SMILESC=CCOc1cc(F)cc(CN(C(=O)OCC)c2cc(OCC/C=C/C)nc(N)c2[N+](=O)[O-])c1
InChIInChI=1S/C23H27FN4O6/c1-4-7-8-10-34-20-14-19(21(28(30)31)22(25)26-20)27(23(29)32-6-3)15-16-11-17(24)13-18(12-16)33-9-5-2/h4-5,7,11-14H,2,6,8-10,15H2,1,3H3,(H2,25,26)/b7-4+
InChIKeyZEPWKPTXSKHYGO-QPJJXVBHSA-N
MW474.49 g/mol
LogP4.78
Rot. Bonds12

About ethyl N-[2-amino-3-nitro-6-[(E)-pent-3-enoxy]-4-pyridinyl]-N-[(3-fluoro-5-prop-2-enoxyphenyl)methyl]carbamate

ethyl N-[2-amino-3-nitro-6-[(E)-pent-3-enoxy]-4-pyridinyl]-N-[(3-fluoro-5-prop-2-enoxyphenyl)methyl]carbamate (PubChem CID 138563942) has the molecular formula C23H27FN4O6 and a molecular weight of 474.49 g/mol. Its IUPAC name is ethyl N-[2-amino-3-nitro-6-[(E)-pent-3-enoxy]-4-pyridinyl]-N-[(3-fluoro-5-prop-2-enoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-amino-3-nitro-6-[(E)-pent-3-enoxy]-4-pyridinyl]-N-[(3-fluoro-5-prop-2-enoxyphenyl)methyl]carbamate
PubChem CID138563942
Molecular FormulaC23H27FN4O6
Molecular Weight474.49 g/mol
Exact Mass474.19
IUPAC Nameethyl N-[2-amino-3-nitro-6-[(E)-pent-3-enoxy]-4-pyridinyl]-N-[(3-fluoro-5-prop-2-enoxyphenyl)methyl]carbamate
SMILESC=CCOc1cc(F)cc(CN(C(=O)OCC)c2cc(OCC/C=C/C)nc(N)c2[N+](=O)[O-])c1
InChIInChI=1S/C23H27FN4O6/c1-4-7-8-10-34-20-14-19(21(28(30)31)22(25)26-20)27(23(29)32-6-3)15-16-11-17(24)13-18(12-16)33-9-5-2/h4-5,7,11-14H,2,6,8-10,15H2,1,3H3,(H2,25,26)/b7-4+
InChIKeyZEPWKPTXSKHYGO-QPJJXVBHSA-N
XLogP4.78
TPSA130.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-amino-3-nitro-6-[(E)-pent-3-enoxy]-4-pyridinyl]-N-[(3-fluoro-5-prop-2-enoxyphenyl)methyl]carbamate?
The IUPAC name of ethyl N-[2-amino-3-nitro-6-[(E)-pent-3-enoxy]-4-pyridinyl]-N-[(3-fluoro-5-prop-2-enoxyphenyl)methyl]carbamate (CID 138563942) is ethyl N-[2-amino-3-nitro-6-[(E)-pent-3-enoxy]-4-pyridinyl]-N-[(3-fluoro-5-prop-2-enoxyphenyl)methyl]carbamate.
What is the SMILES notation for ethyl N-[2-amino-3-nitro-6-[(E)-pent-3-enoxy]-4-pyridinyl]-N-[(3-fluoro-5-prop-2-enoxyphenyl)methyl]carbamate?
The canonical SMILES for ethyl N-[2-amino-3-nitro-6-[(E)-pent-3-enoxy]-4-pyridinyl]-N-[(3-fluoro-5-prop-2-enoxyphenyl)methyl]carbamate is C=CCOc1cc(F)cc(CN(C(=O)OCC)c2cc(OCC/C=C/C)nc(N)c2[N+](=O)[O-])c1.
What is the InChIKey of ethyl N-[2-amino-3-nitro-6-[(E)-pent-3-enoxy]-4-pyridinyl]-N-[(3-fluoro-5-prop-2-enoxyphenyl)methyl]carbamate?
The InChIKey is ZEPWKPTXSKHYGO-QPJJXVBHSA-N. The full InChI is InChI=1S/C23H27FN4O6/c1-4-7-8-10-34-20-14-19(21(28(30)31)22(25)26-20)27(23(29)32-6-3)15-16-11-17(24)13-18(12-16)33-9-5-2/h4-5,7,11-14H,2,6,8-10,15H2,1,3H3,(H2,25,26)/b7-4+.
What are the key properties of ethyl N-[2-amino-3-nitro-6-[(E)-pent-3-enoxy]-4-pyridinyl]-N-[(3-fluoro-5-prop-2-enoxyphenyl)methyl]carbamate?
ethyl N-[2-amino-3-nitro-6-[(E)-pent-3-enoxy]-4-pyridinyl]-N-[(3-fluoro-5-prop-2-enoxyphenyl)methyl]carbamate has a molecular weight of 474.49 g/mol, XLogP of 4.78, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-amino-3-nitro-6-[(E)-pent-3-enoxy]-4-pyridinyl]-N-[(3-fluoro-5-prop-2-enoxyphenyl)methyl]carbamate is sourced from PubChem (CID 138563942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).