(E)-3-(3,4-dihydroxyphenyl)-1-[4-(dimethylamino)phenyl]prop-2-en-1-one

C17H17NO3 — CID 14977368

IUPAC(E)-3-(3,4-dihydroxyphenyl)-1-[4-(dimethylamino)phenyl]prop-2-en-1-one
SMILESCN(C)c1ccc(C(=O)/C=C/c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C17H17NO3/c1-18(2)14-7-5-13(6-8-14)15(19)9-3-12-4-10-16(20)17(21)11-12/h3-11,20-21H,1-2H3/b9-3+
InChIKeyANUABCOACWDBIY-YCRREMRBSA-N
MW283.33 g/mol
LogP3.06
Rot. Bonds4

About (E)-3-(3,4-dihydroxyphenyl)-1-[4-(dimethylamino)phenyl]prop-2-en-1-one

(E)-3-(3,4-dihydroxyphenyl)-1-[4-(dimethylamino)phenyl]prop-2-en-1-one (PubChem CID 14977368) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is (E)-3-(3,4-dihydroxyphenyl)-1-[4-(dimethylamino)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dihydroxyphenyl)-1-[4-(dimethylamino)phenyl]prop-2-en-1-one
PubChem CID14977368
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name(E)-3-(3,4-dihydroxyphenyl)-1-[4-(dimethylamino)phenyl]prop-2-en-1-one
SMILESCN(C)c1ccc(C(=O)/C=C/c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C17H17NO3/c1-18(2)14-7-5-13(6-8-14)15(19)9-3-12-4-10-16(20)17(21)11-12/h3-11,20-21H,1-2H3/b9-3+
InChIKeyANUABCOACWDBIY-YCRREMRBSA-N
XLogP3.06
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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)-3-(3,4-dihydroxyphenyl)-1-[4-(dimethylamino)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-1-[4-(dimethylamino)phenyl]prop-2-en-1-one (CID 14977368) is (E)-3-(3,4-dihydroxyphenyl)-1-[4-(dimethylamino)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dihydroxyphenyl)-1-[4-(dimethylamino)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dihydroxyphenyl)-1-[4-(dimethylamino)phenyl]prop-2-en-1-one is CN(C)c1ccc(C(=O)/C=C/c2ccc(O)c(O)c2)cc1.
What is the InChIKey of (E)-3-(3,4-dihydroxyphenyl)-1-[4-(dimethylamino)phenyl]prop-2-en-1-one?
The InChIKey is ANUABCOACWDBIY-YCRREMRBSA-N. The full InChI is InChI=1S/C17H17NO3/c1-18(2)14-7-5-13(6-8-14)15(19)9-3-12-4-10-16(20)17(21)11-12/h3-11,20-21H,1-2H3/b9-3+.
What are the key properties of (E)-3-(3,4-dihydroxyphenyl)-1-[4-(dimethylamino)phenyl]prop-2-en-1-one?
(E)-3-(3,4-dihydroxyphenyl)-1-[4-(dimethylamino)phenyl]prop-2-en-1-one has a molecular weight of 283.33 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dihydroxyphenyl)-1-[4-(dimethylamino)phenyl]prop-2-en-1-one is sourced from PubChem (CID 14977368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).