dimethyl (E)-2-[(2-phenylbenzotriazol-5-yl)amino]but-2-enedioate

C18H16N4O4 — CID 168566704

IUPACdimethyl (E)-2-[(2-phenylbenzotriazol-5-yl)amino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc2nn(-c3ccccc3)nc2c1)C(=O)OC
InChIInChI=1S/C18H16N4O4/c1-25-17(23)11-16(18(24)26-2)19-12-8-9-14-15(10-12)21-22(20-14)13-6-4-3-5-7-13/h3-11,19H,1-2H3/b16-11+
InChIKeyQZFBSOVTHCHRJH-LFIBNONCSA-N
MW352.35 g/mol
LogP2.06
Rot. Bonds5

About dimethyl (E)-2-[(2-phenylbenzotriazol-5-yl)amino]but-2-enedioate

dimethyl (E)-2-[(2-phenylbenzotriazol-5-yl)amino]but-2-enedioate (PubChem CID 168566704) has the molecular formula C18H16N4O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is dimethyl (E)-2-[(2-phenylbenzotriazol-5-yl)amino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[(2-phenylbenzotriazol-5-yl)amino]but-2-enedioate
PubChem CID168566704
Molecular FormulaC18H16N4O4
Molecular Weight352.35 g/mol
Exact Mass352.12
IUPAC Namedimethyl (E)-2-[(2-phenylbenzotriazol-5-yl)amino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc2nn(-c3ccccc3)nc2c1)C(=O)OC
InChIInChI=1S/C18H16N4O4/c1-25-17(23)11-16(18(24)26-2)19-12-8-9-14-15(10-12)21-22(20-14)13-6-4-3-5-7-13/h3-11,19H,1-2H3/b16-11+
InChIKeyQZFBSOVTHCHRJH-LFIBNONCSA-N
XLogP2.06
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[(2-phenylbenzotriazol-5-yl)amino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[(2-phenylbenzotriazol-5-yl)amino]but-2-enedioate (CID 168566704) is dimethyl (E)-2-[(2-phenylbenzotriazol-5-yl)amino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[(2-phenylbenzotriazol-5-yl)amino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[(2-phenylbenzotriazol-5-yl)amino]but-2-enedioate is COC(=O)/C=C(/Nc1ccc2nn(-c3ccccc3)nc2c1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[(2-phenylbenzotriazol-5-yl)amino]but-2-enedioate?
The InChIKey is QZFBSOVTHCHRJH-LFIBNONCSA-N. The full InChI is InChI=1S/C18H16N4O4/c1-25-17(23)11-16(18(24)26-2)19-12-8-9-14-15(10-12)21-22(20-14)13-6-4-3-5-7-13/h3-11,19H,1-2H3/b16-11+.
What are the key properties of dimethyl (E)-2-[(2-phenylbenzotriazol-5-yl)amino]but-2-enedioate?
dimethyl (E)-2-[(2-phenylbenzotriazol-5-yl)amino]but-2-enedioate has a molecular weight of 352.35 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[(2-phenylbenzotriazol-5-yl)amino]but-2-enedioate is sourced from PubChem (CID 168566704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).