(E)-1-(4-chlorophenyl)-3-(1-phenylethylamino)but-2-en-1-one

C18H18ClNO — CID 6240831

IUPAC(E)-1-(4-chlorophenyl)-3-(1-phenylethylamino)but-2-en-1-one
SMILESC/C(=C\C(=O)c1ccc(Cl)cc1)NC(C)c1ccccc1
InChIInChI=1S/C18H18ClNO/c1-13(20-14(2)15-6-4-3-5-7-15)12-18(21)16-8-10-17(19)11-9-16/h3-12,14,20H,1-2H3/b13-12+
InChIKeyHAJSLTNDRFNNBT-OUKQBFOZSA-N
MW299.80 g/mol
LogP4.78
Rot. Bonds5

About (E)-1-(4-chlorophenyl)-3-(1-phenylethylamino)but-2-en-1-one

(E)-1-(4-chlorophenyl)-3-(1-phenylethylamino)but-2-en-1-one (PubChem CID 6240831) has the molecular formula C18H18ClNO and a molecular weight of 299.80 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-3-(1-phenylethylamino)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-3-(1-phenylethylamino)but-2-en-1-one
PubChem CID6240831
Molecular FormulaC18H18ClNO
Molecular Weight299.80 g/mol
Exact Mass299.11
IUPAC Name(E)-1-(4-chlorophenyl)-3-(1-phenylethylamino)but-2-en-1-one
SMILESC/C(=C\C(=O)c1ccc(Cl)cc1)NC(C)c1ccccc1
InChIInChI=1S/C18H18ClNO/c1-13(20-14(2)15-6-4-3-5-7-15)12-18(21)16-8-10-17(19)11-9-16/h3-12,14,20H,1-2H3/b13-12+
InChIKeyHAJSLTNDRFNNBT-OUKQBFOZSA-N
XLogP4.78
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-phenyl-3-[[(1R)-1-phenylethyl]amino]but-2-en-1-one
CID 10934378
(E)-1-(4-methylphenyl)-3-[[(1R)-1-phenylethyl]amino]but-2-en-1-one
CID 897823
methyl (Z)-3-[[(1S)-1-phenylethyl]amino]but-2-enoate
CID 11009469
(Z)-3-(4-chloroanilino)-1-phenylbut-2-en-1-one
CID 5408006
(E)-1,1,1-trifluoro-4-(1-phenylethylamino)pent-3-en-2-one
CID 6219497
2-chloro-N-[(1R)-1-(4-chlorophenyl)ethyl]-2-phenylacetamide
CID 81352338
ethyl (Z)-3-[[(1R)-1-phenylethyl]amino]but-2-enoate
CID 15947944
[(1S)-1-(4-chlorophenyl)ethyl]carbamic acid
CID 155021809
(2R)-2-(4-chlorophenyl)-3-methyl-N-[(1S)-1-phenylethyl]butanamide
CID 7945468
(2S)-2-amino-N-[1-(4-chlorophenyl)ethyl]-2-phenylacetamide
CID 104897669
1-(4-chlorophenyl)-3-methylbut-2-en-1-one
CID 15164203
4-[[2-(4-chlorophenyl)acetyl]amino]-N-(1-phenylethyl)benzamide
CID 43887548

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chlorophenyl)-3-(1-phenylethylamino)but-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-3-(1-phenylethylamino)but-2-en-1-one (CID 6240831) is (E)-1-(4-chlorophenyl)-3-(1-phenylethylamino)but-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-3-(1-phenylethylamino)but-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-3-(1-phenylethylamino)but-2-en-1-one is C/C(=C\C(=O)c1ccc(Cl)cc1)NC(C)c1ccccc1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-3-(1-phenylethylamino)but-2-en-1-one?
The InChIKey is HAJSLTNDRFNNBT-OUKQBFOZSA-N. The full InChI is InChI=1S/C18H18ClNO/c1-13(20-14(2)15-6-4-3-5-7-15)12-18(21)16-8-10-17(19)11-9-16/h3-12,14,20H,1-2H3/b13-12+.
What are the key properties of (E)-1-(4-chlorophenyl)-3-(1-phenylethylamino)but-2-en-1-one?
(E)-1-(4-chlorophenyl)-3-(1-phenylethylamino)but-2-en-1-one has a molecular weight of 299.80 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-3-(1-phenylethylamino)but-2-en-1-one is sourced from PubChem (CID 6240831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).