1-(3,5-dichlorophenyl)-3-(4-hydroxy-2-methyl-5-propan-2-ylanilino)prop-2-en-1-one

C19H19Cl2NO2 — CID 4775708

IUPAC1-(3,5-dichlorophenyl)-3-(4-hydroxy-2-methyl-5-propan-2-ylanilino)prop-2-en-1-one
SMILESCc1cc(O)c(C(C)C)cc1NC=CC(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H19Cl2NO2/c1-11(2)16-10-17(12(3)6-19(16)24)22-5-4-18(23)13-7-14(20)9-15(21)8-13/h4-11,22,24H,1-3H3
InChIKeyYNJBGEMNXFLNOG-UHFFFAOYSA-N
MW364.27 g/mol
LogP5.94
Rot. Bonds5

About 1-(3,5-dichlorophenyl)-3-(4-hydroxy-2-methyl-5-propan-2-ylanilino)prop-2-en-1-one

1-(3,5-dichlorophenyl)-3-(4-hydroxy-2-methyl-5-propan-2-ylanilino)prop-2-en-1-one (PubChem CID 4775708) has the molecular formula C19H19Cl2NO2 and a molecular weight of 364.27 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-3-(4-hydroxy-2-methyl-5-propan-2-ylanilino)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-3-(4-hydroxy-2-methyl-5-propan-2-ylanilino)prop-2-en-1-one
PubChem CID4775708
Molecular FormulaC19H19Cl2NO2
Molecular Weight364.27 g/mol
Exact Mass363.08
IUPAC Name1-(3,5-dichlorophenyl)-3-(4-hydroxy-2-methyl-5-propan-2-ylanilino)prop-2-en-1-one
SMILESCc1cc(O)c(C(C)C)cc1NC=CC(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H19Cl2NO2/c1-11(2)16-10-17(12(3)6-19(16)24)22-5-4-18(23)13-7-14(20)9-15(21)8-13/h4-11,22,24H,1-3H3
InChIKeyYNJBGEMNXFLNOG-UHFFFAOYSA-N
XLogP5.94
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.27
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-3-(4-hydroxy-2-methyl-5-propan-2-ylanilino)prop-2-en-1-one?
The IUPAC name of 1-(3,5-dichlorophenyl)-3-(4-hydroxy-2-methyl-5-propan-2-ylanilino)prop-2-en-1-one (CID 4775708) is 1-(3,5-dichlorophenyl)-3-(4-hydroxy-2-methyl-5-propan-2-ylanilino)prop-2-en-1-one.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-3-(4-hydroxy-2-methyl-5-propan-2-ylanilino)prop-2-en-1-one?
The canonical SMILES for 1-(3,5-dichlorophenyl)-3-(4-hydroxy-2-methyl-5-propan-2-ylanilino)prop-2-en-1-one is Cc1cc(O)c(C(C)C)cc1NC=CC(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-(3,5-dichlorophenyl)-3-(4-hydroxy-2-methyl-5-propan-2-ylanilino)prop-2-en-1-one?
The InChIKey is YNJBGEMNXFLNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2NO2/c1-11(2)16-10-17(12(3)6-19(16)24)22-5-4-18(23)13-7-14(20)9-15(21)8-13/h4-11,22,24H,1-3H3.
What are the key properties of 1-(3,5-dichlorophenyl)-3-(4-hydroxy-2-methyl-5-propan-2-ylanilino)prop-2-en-1-one?
1-(3,5-dichlorophenyl)-3-(4-hydroxy-2-methyl-5-propan-2-ylanilino)prop-2-en-1-one has a molecular weight of 364.27 g/mol, XLogP of 5.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-3-(4-hydroxy-2-methyl-5-propan-2-ylanilino)prop-2-en-1-one is sourced from PubChem (CID 4775708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).