N-[(Z)-3-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide

C25H24N4O4 — CID 135644436

IUPACN-[(Z)-3-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
SMILESCN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N/N=C/c2ccc(O)cc2O)cc1
InChIInChI=1S/C25H24N4O4/c1-29(2)20-11-8-17(9-12-20)14-22(27-24(32)18-6-4-3-5-7-18)25(33)28-26-16-19-10-13-21(30)15-23(19)31/h3-16,30-31H,1-2H3,(H,27,32)(H,28,33)/b22-14-,26-16+
InChIKeyXATZEWYCQZTDDO-GPUXLSGUSA-N
MW444.49 g/mol
LogP3.09
Rot. Bonds7

About N-[(Z)-3-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 135644436) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is N-[(Z)-3-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID135644436
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC NameN-[(Z)-3-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
SMILESCN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N/N=C/c2ccc(O)cc2O)cc1
InChIInChI=1S/C25H24N4O4/c1-29(2)20-11-8-17(9-12-20)14-22(27-24(32)18-6-4-3-5-7-18)25(33)28-26-16-19-10-13-21(30)15-23(19)31/h3-16,30-31H,1-2H3,(H,27,32)(H,28,33)/b22-14-,26-16+
InChIKeyXATZEWYCQZTDDO-GPUXLSGUSA-N
XLogP3.09
TPSA114.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide (CID 135644436) is N-[(Z)-3-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide is CN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N/N=C/c2ccc(O)cc2O)cc1.
What is the InChIKey of N-[(Z)-3-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is XATZEWYCQZTDDO-GPUXLSGUSA-N. The full InChI is InChI=1S/C25H24N4O4/c1-29(2)20-11-8-17(9-12-20)14-22(27-24(32)18-6-4-3-5-7-18)25(33)28-26-16-19-10-13-21(30)15-23(19)31/h3-16,30-31H,1-2H3,(H,27,32)(H,28,33)/b22-14-,26-16+.
What are the key properties of N-[(Z)-3-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 444.49 g/mol, XLogP of 3.09, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 135644436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).