(4Z)-4-[[2-[3-[2-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]propoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one

C47H36N4O4 — CID 10771157

IUPAC(4Z)-4-[[2-[3-[2-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]propoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one
SMILESO=C1/C(=C\c2ccccc2OCCCOc2ccccc2/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)C(c2ccccc2)=NN1c1ccccc1
InChIInChI=1S/C47H36N4O4/c52-46-40(44(34-18-5-1-6-19-34)48-50(46)38-24-9-3-10-25-38)32-36-22-13-15-28-42(36)54-30-17-31-55-43-29-16-14-23-37(43)33-41-45(35-20-7-2-8-21-35)49-51(47(41)53)39-26-11-4-12-27-39/h1-16,18-29,32-33H,17,30-31H2/b40-32-,41-33-
InChIKeyODGXWKDDQNCYIZ-WLYXERESSA-N
MW720.83 g/mol
LogP9.20
Rot. Bonds12

About (4Z)-4-[[2-[3-[2-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]propoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one

(4Z)-4-[[2-[3-[2-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]propoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one (PubChem CID 10771157) has the molecular formula C47H36N4O4 and a molecular weight of 720.83 g/mol. Its IUPAC name is (4Z)-4-[[2-[3-[2-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]propoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-4-[[2-[3-[2-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]propoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one
PubChem CID10771157
Molecular FormulaC47H36N4O4
Molecular Weight720.83 g/mol
Exact Mass720.27
IUPAC Name(4Z)-4-[[2-[3-[2-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]propoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one
SMILESO=C1/C(=C\c2ccccc2OCCCOc2ccccc2/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)C(c2ccccc2)=NN1c1ccccc1
InChIInChI=1S/C47H36N4O4/c52-46-40(44(34-18-5-1-6-19-34)48-50(46)38-24-9-3-10-25-38)32-36-22-13-15-28-42(36)54-30-17-31-55-43-29-16-14-23-37(43)33-41-45(35-20-7-2-8-21-35)49-51(47(41)53)39-26-11-4-12-27-39/h1-16,18-29,32-33H,17,30-31H2/b40-32-,41-33-
InChIKeyODGXWKDDQNCYIZ-WLYXERESSA-N
XLogP9.20
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.83
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[[2-[3-[2-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]propoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one?
The IUPAC name of (4Z)-4-[[2-[3-[2-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]propoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one (CID 10771157) is (4Z)-4-[[2-[3-[2-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]propoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one.
What is the SMILES notation for (4Z)-4-[[2-[3-[2-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]propoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one?
The canonical SMILES for (4Z)-4-[[2-[3-[2-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]propoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one is O=C1/C(=C\c2ccccc2OCCCOc2ccccc2/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)C(c2ccccc2)=NN1c1ccccc1.
What is the InChIKey of (4Z)-4-[[2-[3-[2-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]propoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one?
The InChIKey is ODGXWKDDQNCYIZ-WLYXERESSA-N. The full InChI is InChI=1S/C47H36N4O4/c52-46-40(44(34-18-5-1-6-19-34)48-50(46)38-24-9-3-10-25-38)32-36-22-13-15-28-42(36)54-30-17-31-55-43-29-16-14-23-37(43)33-41-45(35-20-7-2-8-21-35)49-51(47(41)53)39-26-11-4-12-27-39/h1-16,18-29,32-33H,17,30-31H2/b40-32-,41-33-.
What are the key properties of (4Z)-4-[[2-[3-[2-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]propoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one?
(4Z)-4-[[2-[3-[2-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]propoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one has a molecular weight of 720.83 g/mol, XLogP of 9.20, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[2-[3-[2-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]propoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one is sourced from PubChem (CID 10771157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).