(E)-1-(4-chlorophenyl)-3-hydroxy-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C18H17ClO5 — CID 10641494

IUPAC(E)-1-(4-chlorophenyl)-3-hydroxy-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C(O)=C\C(=O)c2ccc(Cl)cc2)cc(OC)c1OC
InChIInChI=1S/C18H17ClO5/c1-22-16-8-12(9-17(23-2)18(16)24-3)15(21)10-14(20)11-4-6-13(19)7-5-11/h4-10,21H,1-3H3/b15-10+
InChIKeyWJYVACCIVNQLPN-XNTDXEJSSA-N
MW348.78 g/mol
LogP4.15
Rot. Bonds6

About (E)-1-(4-chlorophenyl)-3-hydroxy-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

(E)-1-(4-chlorophenyl)-3-hydroxy-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 10641494) has the molecular formula C18H17ClO5 and a molecular weight of 348.78 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-3-hydroxy-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-3-hydroxy-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID10641494
Molecular FormulaC18H17ClO5
Molecular Weight348.78 g/mol
Exact Mass348.08
IUPAC Name(E)-1-(4-chlorophenyl)-3-hydroxy-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(/C(O)=C\C(=O)c2ccc(Cl)cc2)cc(OC)c1OC
InChIInChI=1S/C18H17ClO5/c1-22-16-8-12(9-17(23-2)18(16)24-3)15(21)10-14(20)11-4-6-13(19)7-5-11/h4-10,21H,1-3H3/b15-10+
InChIKeyWJYVACCIVNQLPN-XNTDXEJSSA-N
XLogP4.15
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 ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-(4-chlorophenyl)-3-hydroxy-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-3-hydroxy-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 10641494) is (E)-1-(4-chlorophenyl)-3-hydroxy-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-3-hydroxy-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-3-hydroxy-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(/C(O)=C\C(=O)c2ccc(Cl)cc2)cc(OC)c1OC.
What is the InChIKey of (E)-1-(4-chlorophenyl)-3-hydroxy-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is WJYVACCIVNQLPN-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H17ClO5/c1-22-16-8-12(9-17(23-2)18(16)24-3)15(21)10-14(20)11-4-6-13(19)7-5-11/h4-10,21H,1-3H3/b15-10+.
What are the key properties of (E)-1-(4-chlorophenyl)-3-hydroxy-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-1-(4-chlorophenyl)-3-hydroxy-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 348.78 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-3-hydroxy-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 10641494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).