(Z)-3-(2,5-dihydroxyphenyl)-1-[4-(dimethylamino)phenyl]prop-2-en-1-one

C17H17NO3 — CID 102469351

IUPAC(Z)-3-(2,5-dihydroxyphenyl)-1-[4-(dimethylamino)phenyl]prop-2-en-1-one
SMILESCN(C)c1ccc(C(=O)/C=C\c2cc(O)ccc2O)cc1
InChIInChI=1S/C17H17NO3/c1-18(2)14-6-3-12(4-7-14)16(20)9-5-13-11-15(19)8-10-17(13)21/h3-11,19,21H,1-2H3/b9-5-
InChIKeyBJLMTDLCDGWWBD-UITAMQMPSA-N
MW283.33 g/mol
LogP3.06
Rot. Bonds4

About (Z)-3-(2,5-dihydroxyphenyl)-1-[4-(dimethylamino)phenyl]prop-2-en-1-one

(Z)-3-(2,5-dihydroxyphenyl)-1-[4-(dimethylamino)phenyl]prop-2-en-1-one (PubChem CID 102469351) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is (Z)-3-(2,5-dihydroxyphenyl)-1-[4-(dimethylamino)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(2,5-dihydroxyphenyl)-1-[4-(dimethylamino)phenyl]prop-2-en-1-one
PubChem CID102469351
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name(Z)-3-(2,5-dihydroxyphenyl)-1-[4-(dimethylamino)phenyl]prop-2-en-1-one
SMILESCN(C)c1ccc(C(=O)/C=C\c2cc(O)ccc2O)cc1
InChIInChI=1S/C17H17NO3/c1-18(2)14-6-3-12(4-7-14)16(20)9-5-13-11-15(19)8-10-17(13)21/h3-11,19,21H,1-2H3/b9-5-
InChIKeyBJLMTDLCDGWWBD-UITAMQMPSA-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': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(dimethylamino)-2-hydroxyphenyl]-1-phenylprop-2-en-1-one
CID 172832773
4-[(Z)-3-[4-(dimethylamino)phenyl]-3-oxoprop-1-enyl]benzene-1,3-diolate
CID 101361692
(E)-1-[4-(dimethylamino)phenyl]-3-phenylprop-2-en-1-one
CID 5356057
1-(4-acetylphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 54081222
1-[4-(dimethylamino)phenyl]-3-(3-methylphenyl)prop-2-en-1-one
CID 54137742
(E)-3-(5-chloro-2-hydroxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 44632190
3-[(E)-3-[4-(dimethylamino)phenyl]-3-oxoprop-1-enyl]-1H-quinolin-2-one
CID 34904119
5-[(E)-3-[4-(dimethylamino)phenyl]-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione
CID 24632755
(E)-3-(2-bromo-4,5-dihydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 16638666
(E)-1-(3,4-dihydroxyphenyl)-3-(2-hydroxyphenyl)prop-2-en-1-one
CID 71462728
(E)-3-(2,5-dihydroxyphenyl)-1-(5-methoxythiophen-2-yl)prop-2-en-1-one
CID 176768110
3-[4-(dimethylamino)phenyl]-1-phenylprop-2-en-1-one;3-(3-methylphenyl)-1-phenylprop-2-en-1-one
CID 67867669

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2,5-dihydroxyphenyl)-1-[4-(dimethylamino)phenyl]prop-2-en-1-one?
The IUPAC name of (Z)-3-(2,5-dihydroxyphenyl)-1-[4-(dimethylamino)phenyl]prop-2-en-1-one (CID 102469351) is (Z)-3-(2,5-dihydroxyphenyl)-1-[4-(dimethylamino)phenyl]prop-2-en-1-one.
What is the SMILES notation for (Z)-3-(2,5-dihydroxyphenyl)-1-[4-(dimethylamino)phenyl]prop-2-en-1-one?
The canonical SMILES for (Z)-3-(2,5-dihydroxyphenyl)-1-[4-(dimethylamino)phenyl]prop-2-en-1-one is CN(C)c1ccc(C(=O)/C=C\c2cc(O)ccc2O)cc1.
What is the InChIKey of (Z)-3-(2,5-dihydroxyphenyl)-1-[4-(dimethylamino)phenyl]prop-2-en-1-one?
The InChIKey is BJLMTDLCDGWWBD-UITAMQMPSA-N. The full InChI is InChI=1S/C17H17NO3/c1-18(2)14-6-3-12(4-7-14)16(20)9-5-13-11-15(19)8-10-17(13)21/h3-11,19,21H,1-2H3/b9-5-.
What are the key properties of (Z)-3-(2,5-dihydroxyphenyl)-1-[4-(dimethylamino)phenyl]prop-2-en-1-one?
(Z)-3-(2,5-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 (Z)-3-(2,5-dihydroxyphenyl)-1-[4-(dimethylamino)phenyl]prop-2-en-1-one is sourced from PubChem (CID 102469351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).