N,N'-bis(3-chlorophenyl)-2-[[4-(difluoromethoxy)phenyl]methylidene]propanediamide

C23H16Cl2F2N2O3 — CID 2445234

IUPACN,N'-bis(3-chlorophenyl)-2-[[4-(difluoromethoxy)phenyl]methylidene]propanediamide
SMILESO=C(Nc1cccc(Cl)c1)C(=Cc1ccc(OC(F)F)cc1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C23H16Cl2F2N2O3/c24-15-3-1-5-17(12-15)28-21(30)20(22(31)29-18-6-2-4-16(25)13-18)11-14-7-9-19(10-8-14)32-23(26)27/h1-13,23H,(H,28,30)(H,29,31)
InChIKeyKJEFFALWIKLDLP-UHFFFAOYSA-N
MW477.29 g/mol
LogP6.26
Rot. Bonds7

About N,N'-bis(3-chlorophenyl)-2-[[4-(difluoromethoxy)phenyl]methylidene]propanediamide

N,N'-bis(3-chlorophenyl)-2-[[4-(difluoromethoxy)phenyl]methylidene]propanediamide (PubChem CID 2445234) has the molecular formula C23H16Cl2F2N2O3 and a molecular weight of 477.29 g/mol. Its IUPAC name is N,N'-bis(3-chlorophenyl)-2-[[4-(difluoromethoxy)phenyl]methylidene]propanediamide.

Molecular Properties

Compound NameN,N'-bis(3-chlorophenyl)-2-[[4-(difluoromethoxy)phenyl]methylidene]propanediamide
PubChem CID2445234
Molecular FormulaC23H16Cl2F2N2O3
Molecular Weight477.29 g/mol
Exact Mass476.05
IUPAC NameN,N'-bis(3-chlorophenyl)-2-[[4-(difluoromethoxy)phenyl]methylidene]propanediamide
SMILESO=C(Nc1cccc(Cl)c1)C(=Cc1ccc(OC(F)F)cc1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C23H16Cl2F2N2O3/c24-15-3-1-5-17(12-15)28-21(30)20(22(31)29-18-6-2-4-16(25)13-18)11-14-7-9-19(10-8-14)32-23(26)27/h1-13,23H,(H,28,30)(H,29,31)
InChIKeyKJEFFALWIKLDLP-UHFFFAOYSA-N
XLogP6.26
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.29
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

[2-(3-chloroanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 42967635
[1-(3-chloroanilino)-1-oxopropan-2-yl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 4211254
3-[4-(difluoromethoxy)phenyl]-N-(3-methylphenyl)-2-phenylprop-2-enamide
CID 3426946
(E)-3-(3-chlorophenyl)-N-[4-(difluoromethoxy)phenyl]prop-2-enamide
CID 7941296
1-(3-chlorophenyl)-3-[[4-(difluoromethoxy)phenyl]methyl]thiourea
CID 3695859
(E)-3-(4-chlorophenyl)-N-[3-(difluoromethoxy)phenyl]prop-2-enamide
CID 2318357
N-(3-chlorophenyl)-N'-(3,5-dichlorophenyl)oxamide
CID 108516544
N,N'-dibenzyl-2-[[4-(difluoromethoxy)phenyl]methylidene]propanediamide
CID 22829983
(Z)-N-(3-chlorophenyl)-2-cyano-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 2713850
N,N'-bis(3-chlorophenyl)-2-(thiophen-2-ylmethylidene)propanediamide
CID 2455673
2-[[4-(difluoromethoxy)phenyl]methylidene]-N,N'-bis(1-phenylethyl)propanediamide
CID 5001676
1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(3-chlorophenyl)urea
CID 8002775

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(3-chlorophenyl)-2-[[4-(difluoromethoxy)phenyl]methylidene]propanediamide?
The IUPAC name of N,N'-bis(3-chlorophenyl)-2-[[4-(difluoromethoxy)phenyl]methylidene]propanediamide (CID 2445234) is N,N'-bis(3-chlorophenyl)-2-[[4-(difluoromethoxy)phenyl]methylidene]propanediamide.
What is the SMILES notation for N,N'-bis(3-chlorophenyl)-2-[[4-(difluoromethoxy)phenyl]methylidene]propanediamide?
The canonical SMILES for N,N'-bis(3-chlorophenyl)-2-[[4-(difluoromethoxy)phenyl]methylidene]propanediamide is O=C(Nc1cccc(Cl)c1)C(=Cc1ccc(OC(F)F)cc1)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of N,N'-bis(3-chlorophenyl)-2-[[4-(difluoromethoxy)phenyl]methylidene]propanediamide?
The InChIKey is KJEFFALWIKLDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2F2N2O3/c24-15-3-1-5-17(12-15)28-21(30)20(22(31)29-18-6-2-4-16(25)13-18)11-14-7-9-19(10-8-14)32-23(26)27/h1-13,23H,(H,28,30)(H,29,31).
What are the key properties of N,N'-bis(3-chlorophenyl)-2-[[4-(difluoromethoxy)phenyl]methylidene]propanediamide?
N,N'-bis(3-chlorophenyl)-2-[[4-(difluoromethoxy)phenyl]methylidene]propanediamide has a molecular weight of 477.29 g/mol, XLogP of 6.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(3-chlorophenyl)-2-[[4-(difluoromethoxy)phenyl]methylidene]propanediamide is sourced from PubChem (CID 2445234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).