2-[(3,5-dichlorophenyl)methylidene]-3-oxo-N-(3-phenylpropyl)butanamide

C20H19Cl2NO2 — CID 86619193

IUPAC2-[(3,5-dichlorophenyl)methylidene]-3-oxo-N-(3-phenylpropyl)butanamide
SMILESCC(=O)C(=Cc1cc(Cl)cc(Cl)c1)C(=O)NCCCc1ccccc1
InChIInChI=1S/C20H19Cl2NO2/c1-14(24)19(12-16-10-17(21)13-18(22)11-16)20(25)23-9-5-8-15-6-3-2-4-7-15/h2-4,6-7,10-13H,5,8-9H2,1H3,(H,23,25)
InChIKeyHDBXZQJROYULIB-UHFFFAOYSA-N
MW376.28 g/mol
LogP4.71
Rot. Bonds7

About 2-[(3,5-dichlorophenyl)methylidene]-3-oxo-N-(3-phenylpropyl)butanamide

2-[(3,5-dichlorophenyl)methylidene]-3-oxo-N-(3-phenylpropyl)butanamide (PubChem CID 86619193) has the molecular formula C20H19Cl2NO2 and a molecular weight of 376.28 g/mol. Its IUPAC name is 2-[(3,5-dichlorophenyl)methylidene]-3-oxo-N-(3-phenylpropyl)butanamide.

Molecular Properties

Compound Name2-[(3,5-dichlorophenyl)methylidene]-3-oxo-N-(3-phenylpropyl)butanamide
PubChem CID86619193
Molecular FormulaC20H19Cl2NO2
Molecular Weight376.28 g/mol
Exact Mass375.08
IUPAC Name2-[(3,5-dichlorophenyl)methylidene]-3-oxo-N-(3-phenylpropyl)butanamide
SMILESCC(=O)C(=Cc1cc(Cl)cc(Cl)c1)C(=O)NCCCc1ccccc1
InChIInChI=1S/C20H19Cl2NO2/c1-14(24)19(12-16-10-17(21)13-18(22)11-16)20(25)23-9-5-8-15-6-3-2-4-7-15/h2-4,6-7,10-13H,5,8-9H2,1H3,(H,23,25)
InChIKeyHDBXZQJROYULIB-UHFFFAOYSA-N
XLogP4.71
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.28
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(3,4-dichlorophenyl)methylidene]-3-oxo-N-(3-phenylpropyl)butanamide
CID 86586027
(2Z)-2-[(2,5-dimethylphenyl)methylidene]-3-oxo-N-(3-phenylpropyl)butanamide
CID 87745866
2-[(2,4-dimethylphenyl)methylidene]-3-oxo-N-(3-phenylpropyl)butanamide
CID 87678280
2,3-dimethyl-4-oxo-4-(3-phenylpropylamino)but-2-enoic acid
CID 76991316
(Z)-2-cyano-3-[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]-N-(3-phenylpropyl)prop-2-enamide
CID 126245329
ethyl 2-[2,6-dichloro-4-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenoxy]acetate
CID 126247112
3-(4-chlorophenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 2931567
2-[(3,4-dihydroxyphenyl)methylidene]-N,N'-bis(2-phenylethyl)propanediamide
CID 2377632
(Z)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126238297
(Z)-3-(5-chloro-2-methoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126248858
(Z)-2-cyano-3-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-N-(3-phenylpropyl)prop-2-enamide
CID 126254199
(Z)-3-(3-bromo-5-chloro-4-phenylmethoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126234330

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichlorophenyl)methylidene]-3-oxo-N-(3-phenylpropyl)butanamide?
The IUPAC name of 2-[(3,5-dichlorophenyl)methylidene]-3-oxo-N-(3-phenylpropyl)butanamide (CID 86619193) is 2-[(3,5-dichlorophenyl)methylidene]-3-oxo-N-(3-phenylpropyl)butanamide.
What is the SMILES notation for 2-[(3,5-dichlorophenyl)methylidene]-3-oxo-N-(3-phenylpropyl)butanamide?
The canonical SMILES for 2-[(3,5-dichlorophenyl)methylidene]-3-oxo-N-(3-phenylpropyl)butanamide is CC(=O)C(=Cc1cc(Cl)cc(Cl)c1)C(=O)NCCCc1ccccc1.
What is the InChIKey of 2-[(3,5-dichlorophenyl)methylidene]-3-oxo-N-(3-phenylpropyl)butanamide?
The InChIKey is HDBXZQJROYULIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2NO2/c1-14(24)19(12-16-10-17(21)13-18(22)11-16)20(25)23-9-5-8-15-6-3-2-4-7-15/h2-4,6-7,10-13H,5,8-9H2,1H3,(H,23,25).
What are the key properties of 2-[(3,5-dichlorophenyl)methylidene]-3-oxo-N-(3-phenylpropyl)butanamide?
2-[(3,5-dichlorophenyl)methylidene]-3-oxo-N-(3-phenylpropyl)butanamide has a molecular weight of 376.28 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichlorophenyl)methylidene]-3-oxo-N-(3-phenylpropyl)butanamide is sourced from PubChem (CID 86619193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).