dimethyl (E)-2-[(5-methyl-2-phenyltriazol-4-yl)methyl]-3-[(4-nitrobenzoyl)amino]but-2-enedioate

C23H21N5O7 — CID 177390258

IUPACdimethyl (E)-2-[(5-methyl-2-phenyltriazol-4-yl)methyl]-3-[(4-nitrobenzoyl)amino]but-2-enedioate
SMILESCOC(=O)/C(Cc1nn(-c2ccccc2)nc1C)=C(/NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)OC
InChIInChI=1S/C23H21N5O7/c1-14-19(26-27(25-14)16-7-5-4-6-8-16)13-18(22(30)34-2)20(23(31)35-3)24-21(29)15-9-11-17(12-10-15)28(32)33/h4-12H,13H2,1-3H3,(H,24,29)/b20-18+
InChIKeyCIVWJCQXFINIDV-CZIZESTLSA-N
MW479.45 g/mol
LogP2.06
Rot. Bonds8

About dimethyl (E)-2-[(5-methyl-2-phenyltriazol-4-yl)methyl]-3-[(4-nitrobenzoyl)amino]but-2-enedioate

dimethyl (E)-2-[(5-methyl-2-phenyltriazol-4-yl)methyl]-3-[(4-nitrobenzoyl)amino]but-2-enedioate (PubChem CID 177390258) has the molecular formula C23H21N5O7 and a molecular weight of 479.45 g/mol. Its IUPAC name is dimethyl (E)-2-[(5-methyl-2-phenyltriazol-4-yl)methyl]-3-[(4-nitrobenzoyl)amino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[(5-methyl-2-phenyltriazol-4-yl)methyl]-3-[(4-nitrobenzoyl)amino]but-2-enedioate
PubChem CID177390258
Molecular FormulaC23H21N5O7
Molecular Weight479.45 g/mol
Exact Mass479.14
IUPAC Namedimethyl (E)-2-[(5-methyl-2-phenyltriazol-4-yl)methyl]-3-[(4-nitrobenzoyl)amino]but-2-enedioate
SMILESCOC(=O)/C(Cc1nn(-c2ccccc2)nc1C)=C(/NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)OC
InChIInChI=1S/C23H21N5O7/c1-14-19(26-27(25-14)16-7-5-4-6-8-16)13-18(22(30)34-2)20(23(31)35-3)24-21(29)15-9-11-17(12-10-15)28(32)33/h4-12H,13H2,1-3H3,(H,24,29)/b20-18+
InChIKeyCIVWJCQXFINIDV-CZIZESTLSA-N
XLogP2.06
TPSA155.55 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.45
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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 dimethyl (E)-2-[(5-methyl-2-phenyltriazol-4-yl)methyl]-3-[(4-nitrobenzoyl)amino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[(5-methyl-2-phenyltriazol-4-yl)methyl]-3-[(4-nitrobenzoyl)amino]but-2-enedioate (CID 177390258) is dimethyl (E)-2-[(5-methyl-2-phenyltriazol-4-yl)methyl]-3-[(4-nitrobenzoyl)amino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[(5-methyl-2-phenyltriazol-4-yl)methyl]-3-[(4-nitrobenzoyl)amino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[(5-methyl-2-phenyltriazol-4-yl)methyl]-3-[(4-nitrobenzoyl)amino]but-2-enedioate is COC(=O)/C(Cc1nn(-c2ccccc2)nc1C)=C(/NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[(5-methyl-2-phenyltriazol-4-yl)methyl]-3-[(4-nitrobenzoyl)amino]but-2-enedioate?
The InChIKey is CIVWJCQXFINIDV-CZIZESTLSA-N. The full InChI is InChI=1S/C23H21N5O7/c1-14-19(26-27(25-14)16-7-5-4-6-8-16)13-18(22(30)34-2)20(23(31)35-3)24-21(29)15-9-11-17(12-10-15)28(32)33/h4-12H,13H2,1-3H3,(H,24,29)/b20-18+.
What are the key properties of dimethyl (E)-2-[(5-methyl-2-phenyltriazol-4-yl)methyl]-3-[(4-nitrobenzoyl)amino]but-2-enedioate?
dimethyl (E)-2-[(5-methyl-2-phenyltriazol-4-yl)methyl]-3-[(4-nitrobenzoyl)amino]but-2-enedioate has a molecular weight of 479.45 g/mol, XLogP of 2.06, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[(5-methyl-2-phenyltriazol-4-yl)methyl]-3-[(4-nitrobenzoyl)amino]but-2-enedioate is sourced from PubChem (CID 177390258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).