N-[(E)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-3,4,5-triethoxybenzamide

C31H30N4O5 — CID 6901329

IUPACN-[(E)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)cc(OCC)c1OCC
InChIInChI=1S/C31H30N4O5/c1-4-37-27-17-22(18-28(38-5-2)30(27)39-6-3)31(36)33-32-19-23-20-35(24-13-8-7-9-14-24)34-29(23)26-16-21-12-10-11-15-25(21)40-26/h7-20H,4-6H2,1-3H3,(H,33,36)/b32-19+
InChIKeyBXJMMYNZIMPJCF-BIZUNTBRSA-N
MW538.60 g/mol
LogP6.25
Rot. Bonds11

About N-[(E)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-3,4,5-triethoxybenzamide

N-[(E)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-3,4,5-triethoxybenzamide (PubChem CID 6901329) has the molecular formula C31H30N4O5 and a molecular weight of 538.60 g/mol. Its IUPAC name is N-[(E)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-3,4,5-triethoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-3,4,5-triethoxybenzamide
PubChem CID6901329
Molecular FormulaC31H30N4O5
Molecular Weight538.60 g/mol
Exact Mass538.22
IUPAC NameN-[(E)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)cc(OCC)c1OCC
InChIInChI=1S/C31H30N4O5/c1-4-37-27-17-22(18-28(38-5-2)30(27)39-6-3)31(36)33-32-19-23-20-35(24-13-8-7-9-14-24)34-29(23)26-16-21-12-10-11-15-25(21)40-26/h7-20H,4-6H2,1-3H3,(H,33,36)/b32-19+
InChIKeyBXJMMYNZIMPJCF-BIZUNTBRSA-N
XLogP6.25
TPSA100.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.60
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 N-[(E)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-3,4,5-triethoxybenzamide?
The IUPAC name of N-[(E)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-3,4,5-triethoxybenzamide (CID 6901329) is N-[(E)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-3,4,5-triethoxybenzamide.
What is the SMILES notation for N-[(E)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-3,4,5-triethoxybenzamide?
The canonical SMILES for N-[(E)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-3,4,5-triethoxybenzamide is CCOc1cc(C(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)cc(OCC)c1OCC.
What is the InChIKey of N-[(E)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-3,4,5-triethoxybenzamide?
The InChIKey is BXJMMYNZIMPJCF-BIZUNTBRSA-N. The full InChI is InChI=1S/C31H30N4O5/c1-4-37-27-17-22(18-28(38-5-2)30(27)39-6-3)31(36)33-32-19-23-20-35(24-13-8-7-9-14-24)34-29(23)26-16-21-12-10-11-15-25(21)40-26/h7-20H,4-6H2,1-3H3,(H,33,36)/b32-19+.
What are the key properties of N-[(E)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-3,4,5-triethoxybenzamide?
N-[(E)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-3,4,5-triethoxybenzamide has a molecular weight of 538.60 g/mol, XLogP of 6.25, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-3,4,5-triethoxybenzamide is sourced from PubChem (CID 6901329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).