(E)-1,5-bis(3-chlorophenyl)pent-1-en-3-one

C17H14Cl2O — CID 56957405

IUPAC(E)-1,5-bis(3-chlorophenyl)pent-1-en-3-one
SMILESO=C(/C=C/c1cccc(Cl)c1)CCc1cccc(Cl)c1
InChIInChI=1S/C17H14Cl2O/c18-15-5-1-3-13(11-15)7-9-17(20)10-8-14-4-2-6-16(19)12-14/h1-7,9,11-12H,8,10H2/b9-7+
InChIKeyYZNANLHUAINEJA-VQHVLOKHSA-N
MW305.20 g/mol
LogP5.21
Rot. Bonds5

About (E)-1,5-bis(3-chlorophenyl)pent-1-en-3-one

(E)-1,5-bis(3-chlorophenyl)pent-1-en-3-one (PubChem CID 56957405) has the molecular formula C17H14Cl2O and a molecular weight of 305.20 g/mol. Its IUPAC name is (E)-1,5-bis(3-chlorophenyl)pent-1-en-3-one.

Molecular Properties

Compound Name(E)-1,5-bis(3-chlorophenyl)pent-1-en-3-one
PubChem CID56957405
Molecular FormulaC17H14Cl2O
Molecular Weight305.20 g/mol
Exact Mass304.04
IUPAC Name(E)-1,5-bis(3-chlorophenyl)pent-1-en-3-one
SMILESO=C(/C=C/c1cccc(Cl)c1)CCc1cccc(Cl)c1
InChIInChI=1S/C17H14Cl2O/c18-15-5-1-3-13(11-15)7-9-17(20)10-8-14-4-2-6-16(19)12-14/h1-7,9,11-12H,8,10H2/b9-7+
InChIKeyYZNANLHUAINEJA-VQHVLOKHSA-N
XLogP5.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.20
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1,5-bis(3-chlorophenyl)pent-1-en-3-one?
The IUPAC name of (E)-1,5-bis(3-chlorophenyl)pent-1-en-3-one (CID 56957405) is (E)-1,5-bis(3-chlorophenyl)pent-1-en-3-one.
What is the SMILES notation for (E)-1,5-bis(3-chlorophenyl)pent-1-en-3-one?
The canonical SMILES for (E)-1,5-bis(3-chlorophenyl)pent-1-en-3-one is O=C(/C=C/c1cccc(Cl)c1)CCc1cccc(Cl)c1.
What is the InChIKey of (E)-1,5-bis(3-chlorophenyl)pent-1-en-3-one?
The InChIKey is YZNANLHUAINEJA-VQHVLOKHSA-N. The full InChI is InChI=1S/C17H14Cl2O/c18-15-5-1-3-13(11-15)7-9-17(20)10-8-14-4-2-6-16(19)12-14/h1-7,9,11-12H,8,10H2/b9-7+.
What are the key properties of (E)-1,5-bis(3-chlorophenyl)pent-1-en-3-one?
(E)-1,5-bis(3-chlorophenyl)pent-1-en-3-one has a molecular weight of 305.20 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,5-bis(3-chlorophenyl)pent-1-en-3-one is sourced from PubChem (CID 56957405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).