1,3-bis(2,6-dichlorophenyl)prop-2-en-1-one

C15H8Cl4O — CID 66865602

IUPAC1,3-bis(2,6-dichlorophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1c(Cl)cccc1Cl)c1c(Cl)cccc1Cl
InChIInChI=1S/C15H8Cl4O/c16-10-3-1-4-11(17)9(10)7-8-14(20)15-12(18)5-2-6-13(15)19/h1-8H
InChIKeyOIFKBNIEIVGDQJ-UHFFFAOYSA-N
MW346.04 g/mol
LogP6.20
Rot. Bonds3

About 1,3-bis(2,6-dichlorophenyl)prop-2-en-1-one

1,3-bis(2,6-dichlorophenyl)prop-2-en-1-one (PubChem CID 66865602) has the molecular formula C15H8Cl4O and a molecular weight of 346.04 g/mol. Its IUPAC name is 1,3-bis(2,6-dichlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1,3-bis(2,6-dichlorophenyl)prop-2-en-1-one
PubChem CID66865602
Molecular FormulaC15H8Cl4O
Molecular Weight346.04 g/mol
Exact Mass343.93
IUPAC Name1,3-bis(2,6-dichlorophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1c(Cl)cccc1Cl)c1c(Cl)cccc1Cl
InChIInChI=1S/C15H8Cl4O/c16-10-3-1-4-11(17)9(10)7-8-14(20)15-12(18)5-2-6-13(15)19/h1-8H
InChIKeyOIFKBNIEIVGDQJ-UHFFFAOYSA-N
XLogP6.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.04
LogP ≤ 56.20
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 1,3-bis(2,6-dichlorophenyl)prop-2-en-1-one?
The IUPAC name of 1,3-bis(2,6-dichlorophenyl)prop-2-en-1-one (CID 66865602) is 1,3-bis(2,6-dichlorophenyl)prop-2-en-1-one.
What is the SMILES notation for 1,3-bis(2,6-dichlorophenyl)prop-2-en-1-one?
The canonical SMILES for 1,3-bis(2,6-dichlorophenyl)prop-2-en-1-one is O=C(C=Cc1c(Cl)cccc1Cl)c1c(Cl)cccc1Cl.
What is the InChIKey of 1,3-bis(2,6-dichlorophenyl)prop-2-en-1-one?
The InChIKey is OIFKBNIEIVGDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl4O/c16-10-3-1-4-11(17)9(10)7-8-14(20)15-12(18)5-2-6-13(15)19/h1-8H.
What are the key properties of 1,3-bis(2,6-dichlorophenyl)prop-2-en-1-one?
1,3-bis(2,6-dichlorophenyl)prop-2-en-1-one has a molecular weight of 346.04 g/mol, XLogP of 6.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2,6-dichlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 66865602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).