(Z)-4-[3-[(2-fluorophenyl)methyl]phenyl]-N-[3-[[(E)-4-[3-[(2-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoyl]amino]propyl]-4-hydroxy-2-oxobut-3-enamide

C37H32F2N2O6 — CID 20833742

IUPAC(Z)-4-[3-[(2-fluorophenyl)methyl]phenyl]-N-[3-[[(E)-4-[3-[(2-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoyl]amino]propyl]-4-hydroxy-2-oxobut-3-enamide
SMILESO=C(/C=C(\O)c1cccc(Cc2ccccc2F)c1)C(=O)NCCCNC(=O)C(=O)/C=C(/O)c1cccc(Cc2ccccc2F)c1
InChIInChI=1S/C37H32F2N2O6/c38-30-14-3-1-10-26(30)18-24-8-5-12-28(20-24)32(42)22-34(44)36(46)40-16-7-17-41-37(47)35(45)23-33(43)29-13-6-9-25(21-29)19-27-11-2-4-15-31(27)39/h1-6,8-15,20-23,42-43H,7,16-19H2,(H,40,46)(H,41,47)/b32-22-,33-23+
InChIKeyQJGDYWCJUQDKJR-BDZLSRGKSA-N
MW638.67 g/mol
LogP5.41
Rot. Bonds14

About (Z)-4-[3-[(2-fluorophenyl)methyl]phenyl]-N-[3-[[(E)-4-[3-[(2-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoyl]amino]propyl]-4-hydroxy-2-oxobut-3-enamide

(Z)-4-[3-[(2-fluorophenyl)methyl]phenyl]-N-[3-[[(E)-4-[3-[(2-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoyl]amino]propyl]-4-hydroxy-2-oxobut-3-enamide (PubChem CID 20833742) has the molecular formula C37H32F2N2O6 and a molecular weight of 638.67 g/mol. Its IUPAC name is (Z)-4-[3-[(2-fluorophenyl)methyl]phenyl]-N-[3-[[(E)-4-[3-[(2-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoyl]amino]propyl]-4-hydroxy-2-oxobut-3-enamide.

Molecular Properties

Compound Name(Z)-4-[3-[(2-fluorophenyl)methyl]phenyl]-N-[3-[[(E)-4-[3-[(2-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoyl]amino]propyl]-4-hydroxy-2-oxobut-3-enamide
PubChem CID20833742
Molecular FormulaC37H32F2N2O6
Molecular Weight638.67 g/mol
Exact Mass638.22
IUPAC Name(Z)-4-[3-[(2-fluorophenyl)methyl]phenyl]-N-[3-[[(E)-4-[3-[(2-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoyl]amino]propyl]-4-hydroxy-2-oxobut-3-enamide
SMILESO=C(/C=C(\O)c1cccc(Cc2ccccc2F)c1)C(=O)NCCCNC(=O)C(=O)/C=C(/O)c1cccc(Cc2ccccc2F)c1
InChIInChI=1S/C37H32F2N2O6/c38-30-14-3-1-10-26(30)18-24-8-5-12-28(20-24)32(42)22-34(44)36(46)40-16-7-17-41-37(47)35(45)23-33(43)29-13-6-9-25(21-29)19-27-11-2-4-15-31(27)39/h1-6,8-15,20-23,42-43H,7,16-19H2,(H,40,46)(H,41,47)/b32-22-,33-23+
InChIKeyQJGDYWCJUQDKJR-BDZLSRGKSA-N
XLogP5.41
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.67
LogP ≤ 55.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-4-[3-[(2-fluorophenyl)methyl]phenyl]-N-[3-[[(E)-4-[3-[(2-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoyl]amino]propyl]-4-hydroxy-2-oxobut-3-enamide with MolForge

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Related Compounds

methyl 4-[3-[(2-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 75049792
3-[(2-fluorophenyl)methyl]benzoic acid
CID 86242879
N'-[(2-fluorophenyl)methyl]-N-(3-phenylpropyl)oxamide
CID 108984905
(E)-N-benzyl-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enamide
CID 6995762
3-(aminomethyl)-N-[(2-fluorophenyl)methyl]benzamide
CID 18070244
4-[2-[(2-fluorophenyl)methyl]-1H-pyrrol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 69140701
4-N-[(2-fluorophenyl)methyl]-1-N-(3-phenylpropyl)benzene-1,4-dicarboxamide
CID 109047171
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-[(2-fluorophenyl)methyl]benzamide
CID 86699424
3-[2-[(2-fluorophenyl)methylsulfonylamino]ethyl]benzoic acid
CID 166224473
1-N-butyl-3-N-[(2-fluorophenyl)methyl]benzene-1,3-dicarboxamide
CID 109051080
N-cyclopropyl-3-[[4-(2-fluorophenyl)butanoylamino]methyl]benzamide
CID 91518477
4-(3-fluorophenyl)-4-hydroxy-2-oxobut-3-enoic acid
CID 85213230

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[3-[(2-fluorophenyl)methyl]phenyl]-N-[3-[[(E)-4-[3-[(2-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoyl]amino]propyl]-4-hydroxy-2-oxobut-3-enamide?
The IUPAC name of (Z)-4-[3-[(2-fluorophenyl)methyl]phenyl]-N-[3-[[(E)-4-[3-[(2-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoyl]amino]propyl]-4-hydroxy-2-oxobut-3-enamide (CID 20833742) is (Z)-4-[3-[(2-fluorophenyl)methyl]phenyl]-N-[3-[[(E)-4-[3-[(2-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoyl]amino]propyl]-4-hydroxy-2-oxobut-3-enamide.
What is the SMILES notation for (Z)-4-[3-[(2-fluorophenyl)methyl]phenyl]-N-[3-[[(E)-4-[3-[(2-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoyl]amino]propyl]-4-hydroxy-2-oxobut-3-enamide?
The canonical SMILES for (Z)-4-[3-[(2-fluorophenyl)methyl]phenyl]-N-[3-[[(E)-4-[3-[(2-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoyl]amino]propyl]-4-hydroxy-2-oxobut-3-enamide is O=C(/C=C(\O)c1cccc(Cc2ccccc2F)c1)C(=O)NCCCNC(=O)C(=O)/C=C(/O)c1cccc(Cc2ccccc2F)c1.
What is the InChIKey of (Z)-4-[3-[(2-fluorophenyl)methyl]phenyl]-N-[3-[[(E)-4-[3-[(2-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoyl]amino]propyl]-4-hydroxy-2-oxobut-3-enamide?
The InChIKey is QJGDYWCJUQDKJR-BDZLSRGKSA-N. The full InChI is InChI=1S/C37H32F2N2O6/c38-30-14-3-1-10-26(30)18-24-8-5-12-28(20-24)32(42)22-34(44)36(46)40-16-7-17-41-37(47)35(45)23-33(43)29-13-6-9-25(21-29)19-27-11-2-4-15-31(27)39/h1-6,8-15,20-23,42-43H,7,16-19H2,(H,40,46)(H,41,47)/b32-22-,33-23+.
What are the key properties of (Z)-4-[3-[(2-fluorophenyl)methyl]phenyl]-N-[3-[[(E)-4-[3-[(2-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoyl]amino]propyl]-4-hydroxy-2-oxobut-3-enamide?
(Z)-4-[3-[(2-fluorophenyl)methyl]phenyl]-N-[3-[[(E)-4-[3-[(2-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoyl]amino]propyl]-4-hydroxy-2-oxobut-3-enamide has a molecular weight of 638.67 g/mol, XLogP of 5.41, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[3-[(2-fluorophenyl)methyl]phenyl]-N-[3-[[(E)-4-[3-[(2-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoyl]amino]propyl]-4-hydroxy-2-oxobut-3-enamide is sourced from PubChem (CID 20833742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).