(E)-1-(2-decoxy-6-hydroxyphenyl)-3-(3,4-dichlorophenyl)prop-2-en-1-one

C25H30Cl2O3 — CID 66573246

IUPAC(E)-1-(2-decoxy-6-hydroxyphenyl)-3-(3,4-dichlorophenyl)prop-2-en-1-one
SMILESCCCCCCCCCCOc1cccc(O)c1C(=O)/C=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H30Cl2O3/c1-2-3-4-5-6-7-8-9-17-30-24-12-10-11-22(28)25(24)23(29)16-14-19-13-15-20(26)21(27)18-19/h10-16,18,28H,2-9,17H2,1H3/b16-14+
InChIKeyQZYFDXLFLSQMKN-JQIJEIRASA-N
MW449.42 g/mol
LogP8.11
Rot. Bonds13

About (E)-1-(2-decoxy-6-hydroxyphenyl)-3-(3,4-dichlorophenyl)prop-2-en-1-one

(E)-1-(2-decoxy-6-hydroxyphenyl)-3-(3,4-dichlorophenyl)prop-2-en-1-one (PubChem CID 66573246) has the molecular formula C25H30Cl2O3 and a molecular weight of 449.42 g/mol. Its IUPAC name is (E)-1-(2-decoxy-6-hydroxyphenyl)-3-(3,4-dichlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-decoxy-6-hydroxyphenyl)-3-(3,4-dichlorophenyl)prop-2-en-1-one
PubChem CID66573246
Molecular FormulaC25H30Cl2O3
Molecular Weight449.42 g/mol
Exact Mass448.16
IUPAC Name(E)-1-(2-decoxy-6-hydroxyphenyl)-3-(3,4-dichlorophenyl)prop-2-en-1-one
SMILESCCCCCCCCCCOc1cccc(O)c1C(=O)/C=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H30Cl2O3/c1-2-3-4-5-6-7-8-9-17-30-24-12-10-11-22(28)25(24)23(29)16-14-19-13-15-20(26)21(27)18-19/h10-16,18,28H,2-9,17H2,1H3/b16-14+
InChIKeyQZYFDXLFLSQMKN-JQIJEIRASA-N
XLogP8.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.42
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2-decoxy-6-hydroxyphenyl)-3-(3,4-dichlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2-decoxy-6-hydroxyphenyl)-3-(3,4-dichlorophenyl)prop-2-en-1-one (CID 66573246) is (E)-1-(2-decoxy-6-hydroxyphenyl)-3-(3,4-dichlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-decoxy-6-hydroxyphenyl)-3-(3,4-dichlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2-decoxy-6-hydroxyphenyl)-3-(3,4-dichlorophenyl)prop-2-en-1-one is CCCCCCCCCCOc1cccc(O)c1C(=O)/C=C/c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (E)-1-(2-decoxy-6-hydroxyphenyl)-3-(3,4-dichlorophenyl)prop-2-en-1-one?
The InChIKey is QZYFDXLFLSQMKN-JQIJEIRASA-N. The full InChI is InChI=1S/C25H30Cl2O3/c1-2-3-4-5-6-7-8-9-17-30-24-12-10-11-22(28)25(24)23(29)16-14-19-13-15-20(26)21(27)18-19/h10-16,18,28H,2-9,17H2,1H3/b16-14+.
What are the key properties of (E)-1-(2-decoxy-6-hydroxyphenyl)-3-(3,4-dichlorophenyl)prop-2-en-1-one?
(E)-1-(2-decoxy-6-hydroxyphenyl)-3-(3,4-dichlorophenyl)prop-2-en-1-one has a molecular weight of 449.42 g/mol, XLogP of 8.11, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-decoxy-6-hydroxyphenyl)-3-(3,4-dichlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 66573246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).