(1E,4E)-1-(4-chlorophenyl)-5-(4-prop-2-enoxyphenyl)penta-1,4-dien-3-one

C20H17ClO2 — CID 90666671

IUPAC(1E,4E)-1-(4-chlorophenyl)-5-(4-prop-2-enoxyphenyl)penta-1,4-dien-3-one
SMILESC=CCOc1ccc(/C=C/C(=O)/C=C/c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H17ClO2/c1-2-15-23-20-13-7-17(8-14-20)6-12-19(22)11-5-16-3-9-18(21)10-4-16/h2-14H,1,15H2/b11-5+,12-6+
InChIKeyLDCGWTUHQIOOMY-YDWXAUTNSA-N
MW324.81 g/mol
LogP5.20
Rot. Bonds7

About (1E,4E)-1-(4-chlorophenyl)-5-(4-prop-2-enoxyphenyl)penta-1,4-dien-3-one

(1E,4E)-1-(4-chlorophenyl)-5-(4-prop-2-enoxyphenyl)penta-1,4-dien-3-one (PubChem CID 90666671) has the molecular formula C20H17ClO2 and a molecular weight of 324.81 g/mol. Its IUPAC name is (1E,4E)-1-(4-chlorophenyl)-5-(4-prop-2-enoxyphenyl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1-(4-chlorophenyl)-5-(4-prop-2-enoxyphenyl)penta-1,4-dien-3-one
PubChem CID90666671
Molecular FormulaC20H17ClO2
Molecular Weight324.81 g/mol
Exact Mass324.09
IUPAC Name(1E,4E)-1-(4-chlorophenyl)-5-(4-prop-2-enoxyphenyl)penta-1,4-dien-3-one
SMILESC=CCOc1ccc(/C=C/C(=O)/C=C/c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H17ClO2/c1-2-15-23-20-13-7-17(8-14-20)6-12-19(22)11-5-16-3-9-18(21)10-4-16/h2-14H,1,15H2/b11-5+,12-6+
InChIKeyLDCGWTUHQIOOMY-YDWXAUTNSA-N
XLogP5.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.81
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1-(4-chlorophenyl)-5-(4-prop-2-enoxyphenyl)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1-(4-chlorophenyl)-5-(4-prop-2-enoxyphenyl)penta-1,4-dien-3-one (CID 90666671) is (1E,4E)-1-(4-chlorophenyl)-5-(4-prop-2-enoxyphenyl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1-(4-chlorophenyl)-5-(4-prop-2-enoxyphenyl)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1-(4-chlorophenyl)-5-(4-prop-2-enoxyphenyl)penta-1,4-dien-3-one is C=CCOc1ccc(/C=C/C(=O)/C=C/c2ccc(Cl)cc2)cc1.
What is the InChIKey of (1E,4E)-1-(4-chlorophenyl)-5-(4-prop-2-enoxyphenyl)penta-1,4-dien-3-one?
The InChIKey is LDCGWTUHQIOOMY-YDWXAUTNSA-N. The full InChI is InChI=1S/C20H17ClO2/c1-2-15-23-20-13-7-17(8-14-20)6-12-19(22)11-5-16-3-9-18(21)10-4-16/h2-14H,1,15H2/b11-5+,12-6+.
What are the key properties of (1E,4E)-1-(4-chlorophenyl)-5-(4-prop-2-enoxyphenyl)penta-1,4-dien-3-one?
(1E,4E)-1-(4-chlorophenyl)-5-(4-prop-2-enoxyphenyl)penta-1,4-dien-3-one has a molecular weight of 324.81 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1-(4-chlorophenyl)-5-(4-prop-2-enoxyphenyl)penta-1,4-dien-3-one is sourced from PubChem (CID 90666671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).