(E)-3-(5-chloro-2-hydroxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one

C18H17ClO5 — CID 162624424

IUPAC(E)-3-(5-chloro-2-hydroxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(OC)c(C(=O)/C=C/c2cc(Cl)ccc2O)c(OC)c1
InChIInChI=1S/C18H17ClO5/c1-22-13-9-16(23-2)18(17(10-13)24-3)15(21)6-4-11-8-12(19)5-7-14(11)20/h4-10,20H,1-3H3/b6-4+
InChIKeyCUASXDWMGXOVTK-GQCTYLIASA-N
MW348.78 g/mol
LogP3.97
Rot. Bonds6

About (E)-3-(5-chloro-2-hydroxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one

(E)-3-(5-chloro-2-hydroxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 162624424) has the molecular formula C18H17ClO5 and a molecular weight of 348.78 g/mol. Its IUPAC name is (E)-3-(5-chloro-2-hydroxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-chloro-2-hydroxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
PubChem CID162624424
Molecular FormulaC18H17ClO5
Molecular Weight348.78 g/mol
Exact Mass348.08
IUPAC Name(E)-3-(5-chloro-2-hydroxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(OC)c(C(=O)/C=C/c2cc(Cl)ccc2O)c(OC)c1
InChIInChI=1S/C18H17ClO5/c1-22-13-9-16(23-2)18(17(10-13)24-3)15(21)6-4-11-8-12(19)5-7-14(11)20/h4-10,20H,1-3H3/b6-4+
InChIKeyCUASXDWMGXOVTK-GQCTYLIASA-N
XLogP3.97
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.78
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one
CID 3938424
(Z)-3-(4-chlorophenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one
CID 98822160
(E)-3-(2-fluorophenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 127043928
(E)-3-(4-methoxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 5378566
(E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 70696711
(E)-3-(2,6-dimethoxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 16754161
(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl chloride
CID 19317726
3-(2-ethylphenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one
CID 162819524
(E)-3-(5-chloro-2-hydroxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 44632190
(E)-3-(2-hydroxy-5-methoxyphenyl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 162624464
3-(4-chlorophenyl)-1-(2,4-dihydroxy-6-methoxyphenyl)prop-2-en-1-one
CID 67218270
4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzoic acid
CID 10020239

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chloro-2-hydroxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(5-chloro-2-hydroxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one (CID 162624424) is (E)-3-(5-chloro-2-hydroxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-chloro-2-hydroxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-chloro-2-hydroxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one is COc1cc(OC)c(C(=O)/C=C/c2cc(Cl)ccc2O)c(OC)c1.
What is the InChIKey of (E)-3-(5-chloro-2-hydroxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is CUASXDWMGXOVTK-GQCTYLIASA-N. The full InChI is InChI=1S/C18H17ClO5/c1-22-13-9-16(23-2)18(17(10-13)24-3)15(21)6-4-11-8-12(19)5-7-14(11)20/h4-10,20H,1-3H3/b6-4+.
What are the key properties of (E)-3-(5-chloro-2-hydroxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one?
(E)-3-(5-chloro-2-hydroxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 348.78 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chloro-2-hydroxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 162624424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).