N-[(E)-4-acetamido-1-(3-chlorophenyl)-4-(4-hydroxyphenyl)but-2-enyl]-2-chloroacetamide

C20H20Cl2N2O3 — CID 154725028

IUPACN-[(E)-4-acetamido-1-(3-chlorophenyl)-4-(4-hydroxyphenyl)but-2-enyl]-2-chloroacetamide
SMILESCC(=O)NC(/C=C/C(NC(=O)CCl)c1cccc(Cl)c1)c1ccc(O)cc1
InChIInChI=1S/C20H20Cl2N2O3/c1-13(25)23-18(14-5-7-17(26)8-6-14)9-10-19(24-20(27)12-21)15-3-2-4-16(22)11-15/h2-11,18-19,26H,12H2,1H3,(H,23,25)(H,24,27)/b10-9+
InChIKeyCNENHPTYXOWWDZ-MDZDMXLPSA-N
MW407.30 g/mol
LogP3.88
Rot. Bonds7

About N-[(E)-4-acetamido-1-(3-chlorophenyl)-4-(4-hydroxyphenyl)but-2-enyl]-2-chloroacetamide

N-[(E)-4-acetamido-1-(3-chlorophenyl)-4-(4-hydroxyphenyl)but-2-enyl]-2-chloroacetamide (PubChem CID 154725028) has the molecular formula C20H20Cl2N2O3 and a molecular weight of 407.30 g/mol. Its IUPAC name is N-[(E)-4-acetamido-1-(3-chlorophenyl)-4-(4-hydroxyphenyl)but-2-enyl]-2-chloroacetamide.

Molecular Properties

Compound NameN-[(E)-4-acetamido-1-(3-chlorophenyl)-4-(4-hydroxyphenyl)but-2-enyl]-2-chloroacetamide
PubChem CID154725028
Molecular FormulaC20H20Cl2N2O3
Molecular Weight407.30 g/mol
Exact Mass406.09
IUPAC NameN-[(E)-4-acetamido-1-(3-chlorophenyl)-4-(4-hydroxyphenyl)but-2-enyl]-2-chloroacetamide
SMILESCC(=O)NC(/C=C/C(NC(=O)CCl)c1cccc(Cl)c1)c1ccc(O)cc1
InChIInChI=1S/C20H20Cl2N2O3/c1-13(25)23-18(14-5-7-17(26)8-6-14)9-10-19(24-20(27)12-21)15-3-2-4-16(22)11-15/h2-11,18-19,26H,12H2,1H3,(H,23,25)(H,24,27)/b10-9+
InChIKeyCNENHPTYXOWWDZ-MDZDMXLPSA-N
XLogP3.88
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.30
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[1-(3-chlorophenyl)ethyl]acetamide
CID 3764710
N-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]acetamide
CID 169452771
N-[(1S)-1-(3-chlorophenyl)-3,3,3-trifluoropropyl]acetamide
CID 139194092
2-acetamido-2-(3-chlorophenyl)acetamide
CID 121264323
N-[(E)-3-(3,4-dichlorophenyl)-1-(4-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)prop-2-enyl]acetamide
CID 6283483
2-acetamido-3-[1-(3-chlorophenyl)ethylamino]propanoic acid
CID 64583466
2-acetamido-3-[[(1S)-1-(3-chlorophenyl)ethyl]amino]propanoic acid
CID 81372439
(3S)-3-acetamido-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-phenylpropanamide
CID 9164771
1-(3-chlorophenyl)prop-2-enylcarbamic acid
CID 89405869
3-acetamido-N-[1-(3-chlorophenyl)propyl]-3-phenylpropanamide
CID 134035215
N-[1-(3-chlorophenyl)-3-oxo-3-phenylpropyl]acetamide
CID 86045214
N-[(1S)-1-(3-chlorophenyl)ethyl]-4-(methylamino)butanamide
CID 81372625

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-acetamido-1-(3-chlorophenyl)-4-(4-hydroxyphenyl)but-2-enyl]-2-chloroacetamide?
The IUPAC name of N-[(E)-4-acetamido-1-(3-chlorophenyl)-4-(4-hydroxyphenyl)but-2-enyl]-2-chloroacetamide (CID 154725028) is N-[(E)-4-acetamido-1-(3-chlorophenyl)-4-(4-hydroxyphenyl)but-2-enyl]-2-chloroacetamide.
What is the SMILES notation for N-[(E)-4-acetamido-1-(3-chlorophenyl)-4-(4-hydroxyphenyl)but-2-enyl]-2-chloroacetamide?
The canonical SMILES for N-[(E)-4-acetamido-1-(3-chlorophenyl)-4-(4-hydroxyphenyl)but-2-enyl]-2-chloroacetamide is CC(=O)NC(/C=C/C(NC(=O)CCl)c1cccc(Cl)c1)c1ccc(O)cc1.
What is the InChIKey of N-[(E)-4-acetamido-1-(3-chlorophenyl)-4-(4-hydroxyphenyl)but-2-enyl]-2-chloroacetamide?
The InChIKey is CNENHPTYXOWWDZ-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H20Cl2N2O3/c1-13(25)23-18(14-5-7-17(26)8-6-14)9-10-19(24-20(27)12-21)15-3-2-4-16(22)11-15/h2-11,18-19,26H,12H2,1H3,(H,23,25)(H,24,27)/b10-9+.
What are the key properties of N-[(E)-4-acetamido-1-(3-chlorophenyl)-4-(4-hydroxyphenyl)but-2-enyl]-2-chloroacetamide?
N-[(E)-4-acetamido-1-(3-chlorophenyl)-4-(4-hydroxyphenyl)but-2-enyl]-2-chloroacetamide has a molecular weight of 407.30 g/mol, XLogP of 3.88, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-acetamido-1-(3-chlorophenyl)-4-(4-hydroxyphenyl)but-2-enyl]-2-chloroacetamide is sourced from PubChem (CID 154725028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).