(4Z)-4-[3-[(E)-(1-ethylquinolin-2-ylidene)methyl]cyclohex-2-en-1-ylidene]-5-methyl-2-phenylpyrazol-3-one

C28H27N3O — CID 44669264

IUPAC(4Z)-4-[3-[(E)-(1-ethylquinolin-2-ylidene)methyl]cyclohex-2-en-1-ylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCCN1/C(=C/C2=C/C(=C3\C(=O)N(c4ccccc4)N=C3C)CCC2)C=Cc2ccccc21
InChIInChI=1S/C28H27N3O/c1-3-30-25(17-16-22-11-7-8-15-26(22)30)19-21-10-9-12-23(18-21)27-20(2)29-31(28(27)32)24-13-5-4-6-14-24/h4-8,11,13-19H,3,9-10,12H2,1-2H3/b25-19+,27-23-
InChIKeyCHSZVZXHVNFPLF-QHYLGDCSSA-N
MW421.54 g/mol
LogP6.25
Rot. Bonds3

About (4Z)-4-[3-[(E)-(1-ethylquinolin-2-ylidene)methyl]cyclohex-2-en-1-ylidene]-5-methyl-2-phenylpyrazol-3-one

(4Z)-4-[3-[(E)-(1-ethylquinolin-2-ylidene)methyl]cyclohex-2-en-1-ylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 44669264) has the molecular formula C28H27N3O and a molecular weight of 421.54 g/mol. Its IUPAC name is (4Z)-4-[3-[(E)-(1-ethylquinolin-2-ylidene)methyl]cyclohex-2-en-1-ylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-4-[3-[(E)-(1-ethylquinolin-2-ylidene)methyl]cyclohex-2-en-1-ylidene]-5-methyl-2-phenylpyrazol-3-one
PubChem CID44669264
Molecular FormulaC28H27N3O
Molecular Weight421.54 g/mol
Exact Mass421.22
IUPAC Name(4Z)-4-[3-[(E)-(1-ethylquinolin-2-ylidene)methyl]cyclohex-2-en-1-ylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCCN1/C(=C/C2=C/C(=C3\C(=O)N(c4ccccc4)N=C3C)CCC2)C=Cc2ccccc21
InChIInChI=1S/C28H27N3O/c1-3-30-25(17-16-22-11-7-8-15-26(22)30)19-21-10-9-12-23(18-21)27-20(2)29-31(28(27)32)24-13-5-4-6-14-24/h4-8,11,13-19H,3,9-10,12H2,1-2H3/b25-19+,27-23-
InChIKeyCHSZVZXHVNFPLF-QHYLGDCSSA-N
XLogP6.25
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[3-[(E)-(1-ethylquinolin-2-ylidene)methyl]cyclohex-2-en-1-ylidene]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of (4Z)-4-[3-[(E)-(1-ethylquinolin-2-ylidene)methyl]cyclohex-2-en-1-ylidene]-5-methyl-2-phenylpyrazol-3-one (CID 44669264) is (4Z)-4-[3-[(E)-(1-ethylquinolin-2-ylidene)methyl]cyclohex-2-en-1-ylidene]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for (4Z)-4-[3-[(E)-(1-ethylquinolin-2-ylidene)methyl]cyclohex-2-en-1-ylidene]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for (4Z)-4-[3-[(E)-(1-ethylquinolin-2-ylidene)methyl]cyclohex-2-en-1-ylidene]-5-methyl-2-phenylpyrazol-3-one is CCN1/C(=C/C2=C/C(=C3\C(=O)N(c4ccccc4)N=C3C)CCC2)C=Cc2ccccc21.
What is the InChIKey of (4Z)-4-[3-[(E)-(1-ethylquinolin-2-ylidene)methyl]cyclohex-2-en-1-ylidene]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is CHSZVZXHVNFPLF-QHYLGDCSSA-N. The full InChI is InChI=1S/C28H27N3O/c1-3-30-25(17-16-22-11-7-8-15-26(22)30)19-21-10-9-12-23(18-21)27-20(2)29-31(28(27)32)24-13-5-4-6-14-24/h4-8,11,13-19H,3,9-10,12H2,1-2H3/b25-19+,27-23-.
What are the key properties of (4Z)-4-[3-[(E)-(1-ethylquinolin-2-ylidene)methyl]cyclohex-2-en-1-ylidene]-5-methyl-2-phenylpyrazol-3-one?
(4Z)-4-[3-[(E)-(1-ethylquinolin-2-ylidene)methyl]cyclohex-2-en-1-ylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 421.54 g/mol, XLogP of 6.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[3-[(E)-(1-ethylquinolin-2-ylidene)methyl]cyclohex-2-en-1-ylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 44669264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).