(E)-1-(5-chloro-2-hydroxyphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one

C17H16ClNO2 — CID 5354467

IUPAC(E)-1-(5-chloro-2-hydroxyphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
SMILESCN(C)c1ccc(/C=C/C(=O)c2cc(Cl)ccc2O)cc1
InChIInChI=1S/C17H16ClNO2/c1-19(2)14-7-3-12(4-8-14)5-9-16(20)15-11-13(18)6-10-17(15)21/h3-11,21H,1-2H3/b9-5+
InChIKeyZTYHXBUDOSNOCB-WEVVVXLNSA-N
MW301.77 g/mol
LogP4.01
Rot. Bonds4

About (E)-1-(5-chloro-2-hydroxyphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one

(E)-1-(5-chloro-2-hydroxyphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one (PubChem CID 5354467) has the molecular formula C17H16ClNO2 and a molecular weight of 301.77 g/mol. Its IUPAC name is (E)-1-(5-chloro-2-hydroxyphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-chloro-2-hydroxyphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
PubChem CID5354467
Molecular FormulaC17H16ClNO2
Molecular Weight301.77 g/mol
Exact Mass301.09
IUPAC Name(E)-1-(5-chloro-2-hydroxyphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
SMILESCN(C)c1ccc(/C=C/C(=O)c2cc(Cl)ccc2O)cc1
InChIInChI=1S/C17H16ClNO2/c1-19(2)14-7-3-12(4-8-14)5-9-16(20)15-11-13(18)6-10-17(15)21/h3-11,21H,1-2H3/b9-5+
InChIKeyZTYHXBUDOSNOCB-WEVVVXLNSA-N
XLogP4.01
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-chloro-2-hydroxyphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(5-chloro-2-hydroxyphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one (CID 5354467) is (E)-1-(5-chloro-2-hydroxyphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-chloro-2-hydroxyphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-chloro-2-hydroxyphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one is CN(C)c1ccc(/C=C/C(=O)c2cc(Cl)ccc2O)cc1.
What is the InChIKey of (E)-1-(5-chloro-2-hydroxyphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one?
The InChIKey is ZTYHXBUDOSNOCB-WEVVVXLNSA-N. The full InChI is InChI=1S/C17H16ClNO2/c1-19(2)14-7-3-12(4-8-14)5-9-16(20)15-11-13(18)6-10-17(15)21/h3-11,21H,1-2H3/b9-5+.
What are the key properties of (E)-1-(5-chloro-2-hydroxyphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one?
(E)-1-(5-chloro-2-hydroxyphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one has a molecular weight of 301.77 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-chloro-2-hydroxyphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one is sourced from PubChem (CID 5354467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).