N-[(Z)-[1,4-bis(4-chlorophenyl)-1,4-dicyano-3-oxobutan-2-ylidene]amino]-2-hydroxybenzamide

C25H16Cl2N4O3 — CID 5388369

IUPACN-[(Z)-[1,4-bis(4-chlorophenyl)-1,4-dicyano-3-oxobutan-2-ylidene]amino]-2-hydroxybenzamide
SMILESN#CC(C(=O)/C(=N\NC(=O)c1ccccc1O)C(C#N)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C25H16Cl2N4O3/c26-17-9-5-15(6-10-17)20(13-28)23(30-31-25(34)19-3-1-2-4-22(19)32)24(33)21(14-29)16-7-11-18(27)12-8-16/h1-12,20-21,32H,(H,31,34)/b30-23-
InChIKeyNSESCDYZPCIYJX-WMMMYUQOSA-N
MW491.33 g/mol
LogP4.97
Rot. Bonds7

About N-[(Z)-[1,4-bis(4-chlorophenyl)-1,4-dicyano-3-oxobutan-2-ylidene]amino]-2-hydroxybenzamide

N-[(Z)-[1,4-bis(4-chlorophenyl)-1,4-dicyano-3-oxobutan-2-ylidene]amino]-2-hydroxybenzamide (PubChem CID 5388369) has the molecular formula C25H16Cl2N4O3 and a molecular weight of 491.33 g/mol. Its IUPAC name is N-[(Z)-[1,4-bis(4-chlorophenyl)-1,4-dicyano-3-oxobutan-2-ylidene]amino]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[(Z)-[1,4-bis(4-chlorophenyl)-1,4-dicyano-3-oxobutan-2-ylidene]amino]-2-hydroxybenzamide
PubChem CID5388369
Molecular FormulaC25H16Cl2N4O3
Molecular Weight491.33 g/mol
Exact Mass490.06
IUPAC NameN-[(Z)-[1,4-bis(4-chlorophenyl)-1,4-dicyano-3-oxobutan-2-ylidene]amino]-2-hydroxybenzamide
SMILESN#CC(C(=O)/C(=N\NC(=O)c1ccccc1O)C(C#N)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C25H16Cl2N4O3/c26-17-9-5-15(6-10-17)20(13-28)23(30-31-25(34)19-3-1-2-4-22(19)32)24(33)21(14-29)16-7-11-18(27)12-8-16/h1-12,20-21,32H,(H,31,34)/b30-23-
InChIKeyNSESCDYZPCIYJX-WMMMYUQOSA-N
XLogP4.97
TPSA126.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.33
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_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 N-[(Z)-[1,4-bis(4-chlorophenyl)-1,4-dicyano-3-oxobutan-2-ylidene]amino]-2-hydroxybenzamide?
The IUPAC name of N-[(Z)-[1,4-bis(4-chlorophenyl)-1,4-dicyano-3-oxobutan-2-ylidene]amino]-2-hydroxybenzamide (CID 5388369) is N-[(Z)-[1,4-bis(4-chlorophenyl)-1,4-dicyano-3-oxobutan-2-ylidene]amino]-2-hydroxybenzamide.
What is the SMILES notation for N-[(Z)-[1,4-bis(4-chlorophenyl)-1,4-dicyano-3-oxobutan-2-ylidene]amino]-2-hydroxybenzamide?
The canonical SMILES for N-[(Z)-[1,4-bis(4-chlorophenyl)-1,4-dicyano-3-oxobutan-2-ylidene]amino]-2-hydroxybenzamide is N#CC(C(=O)/C(=N\NC(=O)c1ccccc1O)C(C#N)c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of N-[(Z)-[1,4-bis(4-chlorophenyl)-1,4-dicyano-3-oxobutan-2-ylidene]amino]-2-hydroxybenzamide?
The InChIKey is NSESCDYZPCIYJX-WMMMYUQOSA-N. The full InChI is InChI=1S/C25H16Cl2N4O3/c26-17-9-5-15(6-10-17)20(13-28)23(30-31-25(34)19-3-1-2-4-22(19)32)24(33)21(14-29)16-7-11-18(27)12-8-16/h1-12,20-21,32H,(H,31,34)/b30-23-.
What are the key properties of N-[(Z)-[1,4-bis(4-chlorophenyl)-1,4-dicyano-3-oxobutan-2-ylidene]amino]-2-hydroxybenzamide?
N-[(Z)-[1,4-bis(4-chlorophenyl)-1,4-dicyano-3-oxobutan-2-ylidene]amino]-2-hydroxybenzamide has a molecular weight of 491.33 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1,4-bis(4-chlorophenyl)-1,4-dicyano-3-oxobutan-2-ylidene]amino]-2-hydroxybenzamide is sourced from PubChem (CID 5388369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).