N-(4-benzamidophenyl)-4-[[2-methyl-5-[(2,4,5-trichlorophenyl)carbamoyl]phenyl]hydrazinylidene]-3-oxonaphthalene-2-carboxamide

C38H26Cl3N5O4 — CID 57354759

IUPACN-(4-benzamidophenyl)-4-[[2-methyl-5-[(2,4,5-trichlorophenyl)carbamoyl]phenyl]hydrazinylidene]-3-oxonaphthalene-2-carboxamide
SMILESCc1ccc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1NN=C1C(=O)C(C(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)=Cc2ccccc21
InChIInChI=1S/C38H26Cl3N5O4/c1-21-11-12-24(37(49)44-33-20-30(40)29(39)19-31(33)41)18-32(21)45-46-34-27-10-6-5-9-23(27)17-28(35(34)47)38(50)43-26-15-13-25(14-16-26)42-36(48)22-7-3-2-4-8-22/h2-20,45H,1H3,(H,42,48)(H,43,50)(H,44,49)
InChIKeyNGGUUCWCSXSBMZ-UHFFFAOYSA-N
MW723.02 g/mol
LogP8.88
Rot. Bonds8

About N-(4-benzamidophenyl)-4-[[2-methyl-5-[(2,4,5-trichlorophenyl)carbamoyl]phenyl]hydrazinylidene]-3-oxonaphthalene-2-carboxamide

N-(4-benzamidophenyl)-4-[[2-methyl-5-[(2,4,5-trichlorophenyl)carbamoyl]phenyl]hydrazinylidene]-3-oxonaphthalene-2-carboxamide (PubChem CID 57354759) has the molecular formula C38H26Cl3N5O4 and a molecular weight of 723.02 g/mol. Its IUPAC name is N-(4-benzamidophenyl)-4-[[2-methyl-5-[(2,4,5-trichlorophenyl)carbamoyl]phenyl]hydrazinylidene]-3-oxonaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-(4-benzamidophenyl)-4-[[2-methyl-5-[(2,4,5-trichlorophenyl)carbamoyl]phenyl]hydrazinylidene]-3-oxonaphthalene-2-carboxamide
PubChem CID57354759
Molecular FormulaC38H26Cl3N5O4
Molecular Weight723.02 g/mol
Exact Mass721.11
IUPAC NameN-(4-benzamidophenyl)-4-[[2-methyl-5-[(2,4,5-trichlorophenyl)carbamoyl]phenyl]hydrazinylidene]-3-oxonaphthalene-2-carboxamide
SMILESCc1ccc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1NN=C1C(=O)C(C(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)=Cc2ccccc21
InChIInChI=1S/C38H26Cl3N5O4/c1-21-11-12-24(37(49)44-33-20-30(40)29(39)19-31(33)41)18-32(21)45-46-34-27-10-6-5-9-23(27)17-28(35(34)47)38(50)43-26-15-13-25(14-16-26)42-36(48)22-7-3-2-4-8-22/h2-20,45H,1H3,(H,42,48)(H,43,50)(H,44,49)
InChIKeyNGGUUCWCSXSBMZ-UHFFFAOYSA-N
XLogP8.88
TPSA128.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.02
LogP ≤ 58.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(4-benzamidophenyl)-4-[[2-methyl-5-[(2,4,5-trichlorophenyl)carbamoyl]phenyl]hydrazinylidene]-3-oxonaphthalene-2-carboxamide?
The IUPAC name of N-(4-benzamidophenyl)-4-[[2-methyl-5-[(2,4,5-trichlorophenyl)carbamoyl]phenyl]hydrazinylidene]-3-oxonaphthalene-2-carboxamide (CID 57354759) is N-(4-benzamidophenyl)-4-[[2-methyl-5-[(2,4,5-trichlorophenyl)carbamoyl]phenyl]hydrazinylidene]-3-oxonaphthalene-2-carboxamide.
What is the SMILES notation for N-(4-benzamidophenyl)-4-[[2-methyl-5-[(2,4,5-trichlorophenyl)carbamoyl]phenyl]hydrazinylidene]-3-oxonaphthalene-2-carboxamide?
The canonical SMILES for N-(4-benzamidophenyl)-4-[[2-methyl-5-[(2,4,5-trichlorophenyl)carbamoyl]phenyl]hydrazinylidene]-3-oxonaphthalene-2-carboxamide is Cc1ccc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1NN=C1C(=O)C(C(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)=Cc2ccccc21.
What is the InChIKey of N-(4-benzamidophenyl)-4-[[2-methyl-5-[(2,4,5-trichlorophenyl)carbamoyl]phenyl]hydrazinylidene]-3-oxonaphthalene-2-carboxamide?
The InChIKey is NGGUUCWCSXSBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26Cl3N5O4/c1-21-11-12-24(37(49)44-33-20-30(40)29(39)19-31(33)41)18-32(21)45-46-34-27-10-6-5-9-23(27)17-28(35(34)47)38(50)43-26-15-13-25(14-16-26)42-36(48)22-7-3-2-4-8-22/h2-20,45H,1H3,(H,42,48)(H,43,50)(H,44,49).
What are the key properties of N-(4-benzamidophenyl)-4-[[2-methyl-5-[(2,4,5-trichlorophenyl)carbamoyl]phenyl]hydrazinylidene]-3-oxonaphthalene-2-carboxamide?
N-(4-benzamidophenyl)-4-[[2-methyl-5-[(2,4,5-trichlorophenyl)carbamoyl]phenyl]hydrazinylidene]-3-oxonaphthalene-2-carboxamide has a molecular weight of 723.02 g/mol, XLogP of 8.88, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-benzamidophenyl)-4-[[2-methyl-5-[(2,4,5-trichlorophenyl)carbamoyl]phenyl]hydrazinylidene]-3-oxonaphthalene-2-carboxamide is sourced from PubChem (CID 57354759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).