(E)-3-(3,4-dihydroxyphenyl)-1-(2-ethoxy-5-methoxyphenyl)prop-2-en-1-one

C18H18O5 — CID 14977386

IUPAC(E)-3-(3,4-dihydroxyphenyl)-1-(2-ethoxy-5-methoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccc(OC)cc1C(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C18H18O5/c1-3-23-18-9-6-13(22-2)11-14(18)15(19)7-4-12-5-8-16(20)17(21)10-12/h4-11,20-21H,3H2,1-2H3/b7-4+
InChIKeyWLJPEWAQWSFJAC-QPJJXVBHSA-N
MW314.34 g/mol
LogP3.40
Rot. Bonds6

About (E)-3-(3,4-dihydroxyphenyl)-1-(2-ethoxy-5-methoxyphenyl)prop-2-en-1-one

(E)-3-(3,4-dihydroxyphenyl)-1-(2-ethoxy-5-methoxyphenyl)prop-2-en-1-one (PubChem CID 14977386) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is (E)-3-(3,4-dihydroxyphenyl)-1-(2-ethoxy-5-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dihydroxyphenyl)-1-(2-ethoxy-5-methoxyphenyl)prop-2-en-1-one
PubChem CID14977386
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name(E)-3-(3,4-dihydroxyphenyl)-1-(2-ethoxy-5-methoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccc(OC)cc1C(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C18H18O5/c1-3-23-18-9-6-13(22-2)11-14(18)15(19)7-4-12-5-8-16(20)17(21)10-12/h4-11,20-21H,3H2,1-2H3/b7-4+
InChIKeyWLJPEWAQWSFJAC-QPJJXVBHSA-N
XLogP3.40
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

(E)-1-(2,5-dimethoxyphenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 7515329
1-(2,5-dimethoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 4636794
(Z)-1-(2-hydroxy-4-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 92908968
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 146223481
2-[4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide
CID 7946158
(E)-1-(3,4-dimethoxyphenyl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-en-1-one
CID 8859171
(E)-1-(2,5-diethoxyphenyl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 9030348
(E)-3-[4-(diethylamino)phenyl]-1-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 7947842
(E)-1-(2,5-dimethoxyphenyl)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19568773
2-[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-ethylacetamide
CID 7947909
N-[4-[3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]acetamide
CID 54182720
(E)-3-(4-ethoxyphenyl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 78787189

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-1-(2-ethoxy-5-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-1-(2-ethoxy-5-methoxyphenyl)prop-2-en-1-one (CID 14977386) is (E)-3-(3,4-dihydroxyphenyl)-1-(2-ethoxy-5-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dihydroxyphenyl)-1-(2-ethoxy-5-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dihydroxyphenyl)-1-(2-ethoxy-5-methoxyphenyl)prop-2-en-1-one is CCOc1ccc(OC)cc1C(=O)/C=C/c1ccc(O)c(O)c1.
What is the InChIKey of (E)-3-(3,4-dihydroxyphenyl)-1-(2-ethoxy-5-methoxyphenyl)prop-2-en-1-one?
The InChIKey is WLJPEWAQWSFJAC-QPJJXVBHSA-N. The full InChI is InChI=1S/C18H18O5/c1-3-23-18-9-6-13(22-2)11-14(18)15(19)7-4-12-5-8-16(20)17(21)10-12/h4-11,20-21H,3H2,1-2H3/b7-4+.
What are the key properties of (E)-3-(3,4-dihydroxyphenyl)-1-(2-ethoxy-5-methoxyphenyl)prop-2-en-1-one?
(E)-3-(3,4-dihydroxyphenyl)-1-(2-ethoxy-5-methoxyphenyl)prop-2-en-1-one has a molecular weight of 314.34 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dihydroxyphenyl)-1-(2-ethoxy-5-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 14977386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).