(E)-1-(4-chlorophenyl)-3-[2-(4-methoxyphenyl)ethylamino]but-2-en-1-one

C19H20ClNO2 — CID 6389116

IUPAC(E)-1-(4-chlorophenyl)-3-[2-(4-methoxyphenyl)ethylamino]but-2-en-1-one
SMILESCOc1ccc(CCN/C(C)=C/C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H20ClNO2/c1-14(13-19(22)16-5-7-17(20)8-6-16)21-12-11-15-3-9-18(23-2)10-4-15/h3-10,13,21H,11-12H2,1-2H3/b14-13+
InChIKeySGTQXRPXBBOWTG-BUHFOSPRSA-N
MW329.83 g/mol
LogP4.27
Rot. Bonds7

About (E)-1-(4-chlorophenyl)-3-[2-(4-methoxyphenyl)ethylamino]but-2-en-1-one

(E)-1-(4-chlorophenyl)-3-[2-(4-methoxyphenyl)ethylamino]but-2-en-1-one (PubChem CID 6389116) has the molecular formula C19H20ClNO2 and a molecular weight of 329.83 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-3-[2-(4-methoxyphenyl)ethylamino]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-3-[2-(4-methoxyphenyl)ethylamino]but-2-en-1-one
PubChem CID6389116
Molecular FormulaC19H20ClNO2
Molecular Weight329.83 g/mol
Exact Mass329.12
IUPAC Name(E)-1-(4-chlorophenyl)-3-[2-(4-methoxyphenyl)ethylamino]but-2-en-1-one
SMILESCOc1ccc(CCN/C(C)=C/C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H20ClNO2/c1-14(13-19(22)16-5-7-17(20)8-6-16)21-12-11-15-3-9-18(23-2)10-4-15/h3-10,13,21H,11-12H2,1-2H3/b14-13+
InChIKeySGTQXRPXBBOWTG-BUHFOSPRSA-N
XLogP4.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chloroanilino)-1-(4-methoxyphenyl)but-2-en-1-one
CID 799198
1-(4-chlorophenyl)-3-(4-methoxyanilino)but-2-en-1-one
CID 799452
4-chloro-N-[4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutyl]benzamide
CID 17432466
1-(4-chlorophenyl)-2-[2-(4-methoxyphenyl)ethylamino]ethanone
CID 82104490
(E)-1-(4-chlorophenyl)-4-(4-methoxyphenyl)but-2-ene-1,4-dione
CID 102100444
(Z)-5-(4-chlorophenyl)-3-(4-methoxyphenyl)pent-2-enoic acid
CID 66759556
N-[2-(4-chlorophenyl)ethyl]-3-[(4-methoxyphenyl)methylamino]propanamide
CID 109022433
1-(4-chlorophenyl)-3-(2,5-dimethoxyanilino)but-2-en-1-one
CID 799459
4-[2-[[2-(4-methoxyphenyl)acetyl]amino]ethyl]benzoic acid
CID 45347528
(E)-3-(3,4-dichloroanilino)-1-(4-methoxyphenyl)but-2-en-1-one
CID 5408001
3-(4-chlorophenyl)sulfanyl-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 2634604
2-(4-methoxyphenyl)ethanamine;N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 158927905

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chlorophenyl)-3-[2-(4-methoxyphenyl)ethylamino]but-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-3-[2-(4-methoxyphenyl)ethylamino]but-2-en-1-one (CID 6389116) is (E)-1-(4-chlorophenyl)-3-[2-(4-methoxyphenyl)ethylamino]but-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-3-[2-(4-methoxyphenyl)ethylamino]but-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-3-[2-(4-methoxyphenyl)ethylamino]but-2-en-1-one is COc1ccc(CCN/C(C)=C/C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-3-[2-(4-methoxyphenyl)ethylamino]but-2-en-1-one?
The InChIKey is SGTQXRPXBBOWTG-BUHFOSPRSA-N. The full InChI is InChI=1S/C19H20ClNO2/c1-14(13-19(22)16-5-7-17(20)8-6-16)21-12-11-15-3-9-18(23-2)10-4-15/h3-10,13,21H,11-12H2,1-2H3/b14-13+.
What are the key properties of (E)-1-(4-chlorophenyl)-3-[2-(4-methoxyphenyl)ethylamino]but-2-en-1-one?
(E)-1-(4-chlorophenyl)-3-[2-(4-methoxyphenyl)ethylamino]but-2-en-1-one has a molecular weight of 329.83 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-3-[2-(4-methoxyphenyl)ethylamino]but-2-en-1-one is sourced from PubChem (CID 6389116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).