3-(2-chlorophenyl)-2-[(4-chlorophenyl)iminomethyl]-3-hydroxy-N-(1-phenylethyl)prop-2-enamide

C24H20Cl2N2O2 — CID 152757457

IUPAC3-(2-chlorophenyl)-2-[(4-chlorophenyl)iminomethyl]-3-hydroxy-N-(1-phenylethyl)prop-2-enamide
SMILESCC(NC(=O)C(/C=N/c1ccc(Cl)cc1)=C(O)c1ccccc1Cl)c1ccccc1
InChIInChI=1S/C24H20Cl2N2O2/c1-16(17-7-3-2-4-8-17)28-24(30)21(15-27-19-13-11-18(25)12-14-19)23(29)20-9-5-6-10-22(20)26/h2-16,29H,1H3,(H,28,30)/b23-21?,27-15+
InChIKeyJTPSHJNFJLZRPJ-CQLGOASCSA-N
MW439.34 g/mol
LogP6.54
Rot. Bonds6

About 3-(2-chlorophenyl)-2-[(4-chlorophenyl)iminomethyl]-3-hydroxy-N-(1-phenylethyl)prop-2-enamide

3-(2-chlorophenyl)-2-[(4-chlorophenyl)iminomethyl]-3-hydroxy-N-(1-phenylethyl)prop-2-enamide (PubChem CID 152757457) has the molecular formula C24H20Cl2N2O2 and a molecular weight of 439.34 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-2-[(4-chlorophenyl)iminomethyl]-3-hydroxy-N-(1-phenylethyl)prop-2-enamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-2-[(4-chlorophenyl)iminomethyl]-3-hydroxy-N-(1-phenylethyl)prop-2-enamide
PubChem CID152757457
Molecular FormulaC24H20Cl2N2O2
Molecular Weight439.34 g/mol
Exact Mass438.09
IUPAC Name3-(2-chlorophenyl)-2-[(4-chlorophenyl)iminomethyl]-3-hydroxy-N-(1-phenylethyl)prop-2-enamide
SMILESCC(NC(=O)C(/C=N/c1ccc(Cl)cc1)=C(O)c1ccccc1Cl)c1ccccc1
InChIInChI=1S/C24H20Cl2N2O2/c1-16(17-7-3-2-4-8-17)28-24(30)21(15-27-19-13-11-18(25)12-14-19)23(29)20-9-5-6-10-22(20)26/h2-16,29H,1H3,(H,28,30)/b23-21?,27-15+
InChIKeyJTPSHJNFJLZRPJ-CQLGOASCSA-N
XLogP6.54
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.34
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[(1S)-1-(4-chlorophenyl)ethyl]benzamide
CID 8751519
2-chloro-N-[(1R)-1-(4-chlorophenyl)ethyl]benzamide
CID 8751520
3-(2-chlorophenyl)-3-hydroxy-2-[(4-iodophenyl)iminomethyl]-N-prop-2-ynylprop-2-enamide
CID 152757467
3-(2-chlorophenyl)-2-[(4-cyanophenyl)iminomethyl]-N-ethyl-3-hydroxyprop-2-enamide
CID 152757459
2-[1-(4-chlorophenyl)ethylcarbamoyl]benzoic acid
CID 43399735
2-amino-3-chloro-N-(1-phenylethyl)benzamide
CID 82546896
N-(2-chlorophenyl)-N'-[(1R)-1-phenylethyl]oxamide
CID 2291188
N-[(4-chlorophenyl)methyl]-N'-(1-phenylethyl)oxamide
CID 2844386
2-(4-chloroanilino)-N-[(1S)-1-phenylethyl]acetamide
CID 9098999
2-chloro-N-[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]benzamide
CID 9218518
2-chloro-N-[(1R)-1-(4-chlorophenyl)ethyl]-2-phenylacetamide
CID 81352338
4-chloro-2-fluoro-N-[(1R)-1-phenylethyl]benzamide
CID 26004040

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-2-[(4-chlorophenyl)iminomethyl]-3-hydroxy-N-(1-phenylethyl)prop-2-enamide?
The IUPAC name of 3-(2-chlorophenyl)-2-[(4-chlorophenyl)iminomethyl]-3-hydroxy-N-(1-phenylethyl)prop-2-enamide (CID 152757457) is 3-(2-chlorophenyl)-2-[(4-chlorophenyl)iminomethyl]-3-hydroxy-N-(1-phenylethyl)prop-2-enamide.
What is the SMILES notation for 3-(2-chlorophenyl)-2-[(4-chlorophenyl)iminomethyl]-3-hydroxy-N-(1-phenylethyl)prop-2-enamide?
The canonical SMILES for 3-(2-chlorophenyl)-2-[(4-chlorophenyl)iminomethyl]-3-hydroxy-N-(1-phenylethyl)prop-2-enamide is CC(NC(=O)C(/C=N/c1ccc(Cl)cc1)=C(O)c1ccccc1Cl)c1ccccc1.
What is the InChIKey of 3-(2-chlorophenyl)-2-[(4-chlorophenyl)iminomethyl]-3-hydroxy-N-(1-phenylethyl)prop-2-enamide?
The InChIKey is JTPSHJNFJLZRPJ-CQLGOASCSA-N. The full InChI is InChI=1S/C24H20Cl2N2O2/c1-16(17-7-3-2-4-8-17)28-24(30)21(15-27-19-13-11-18(25)12-14-19)23(29)20-9-5-6-10-22(20)26/h2-16,29H,1H3,(H,28,30)/b23-21?,27-15+.
What are the key properties of 3-(2-chlorophenyl)-2-[(4-chlorophenyl)iminomethyl]-3-hydroxy-N-(1-phenylethyl)prop-2-enamide?
3-(2-chlorophenyl)-2-[(4-chlorophenyl)iminomethyl]-3-hydroxy-N-(1-phenylethyl)prop-2-enamide has a molecular weight of 439.34 g/mol, XLogP of 6.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-2-[(4-chlorophenyl)iminomethyl]-3-hydroxy-N-(1-phenylethyl)prop-2-enamide is sourced from PubChem (CID 152757457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).