(E)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-2-phenyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide

C27H24N4O2 — CID 44569564

IUPAC(E)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-2-phenyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
SMILESCCOc1ccc(/C=N/NC(=O)/C(=C/c2cnn(-c3ccccc3)c2)c2ccccc2)cc1
InChIInChI=1S/C27H24N4O2/c1-2-33-25-15-13-21(14-16-25)18-28-30-27(32)26(23-9-5-3-6-10-23)17-22-19-29-31(20-22)24-11-7-4-8-12-24/h3-20H,2H2,1H3,(H,30,32)/b26-17+,28-18+
InChIKeyVNIUFERWGLZBES-JTQIXUMHSA-N
MW436.52 g/mol
LogP4.96
Rot. Bonds8

About (E)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-2-phenyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide

(E)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-2-phenyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide (PubChem CID 44569564) has the molecular formula C27H24N4O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is (E)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-2-phenyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-2-phenyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
PubChem CID44569564
Molecular FormulaC27H24N4O2
Molecular Weight436.52 g/mol
Exact Mass436.19
IUPAC Name(E)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-2-phenyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
SMILESCCOc1ccc(/C=N/NC(=O)/C(=C/c2cnn(-c3ccccc3)c2)c2ccccc2)cc1
InChIInChI=1S/C27H24N4O2/c1-2-33-25-15-13-21(14-16-25)18-28-30-27(32)26(23-9-5-3-6-10-23)17-22-19-29-31(20-22)24-11-7-4-8-12-24/h3-20H,2H2,1H3,(H,30,32)/b26-17+,28-18+
InChIKeyVNIUFERWGLZBES-JTQIXUMHSA-N
XLogP4.96
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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 (E)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-2-phenyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-2-phenyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide (CID 44569564) is (E)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-2-phenyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-2-phenyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-2-phenyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide is CCOc1ccc(/C=N/NC(=O)/C(=C/c2cnn(-c3ccccc3)c2)c2ccccc2)cc1.
What is the InChIKey of (E)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-2-phenyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The InChIKey is VNIUFERWGLZBES-JTQIXUMHSA-N. The full InChI is InChI=1S/C27H24N4O2/c1-2-33-25-15-13-21(14-16-25)18-28-30-27(32)26(23-9-5-3-6-10-23)17-22-19-29-31(20-22)24-11-7-4-8-12-24/h3-20H,2H2,1H3,(H,30,32)/b26-17+,28-18+.
What are the key properties of (E)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-2-phenyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
(E)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-2-phenyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide has a molecular weight of 436.52 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-2-phenyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 44569564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).