1,5-bis(2-chloro-6-fluorophenyl)penta-1,4-dien-3-one

C17H10Cl2F2O — CID 2780185

IUPAC1,5-bis(2-chloro-6-fluorophenyl)penta-1,4-dien-3-one
SMILESO=C(C=Cc1c(F)cccc1Cl)C=Cc1c(F)cccc1Cl
InChIInChI=1S/C17H10Cl2F2O/c18-14-3-1-5-16(20)12(14)9-7-11(22)8-10-13-15(19)4-2-6-17(13)21/h1-10H
InChIKeyLBUDJHCIGYIYFW-UHFFFAOYSA-N
MW339.17 g/mol
LogP5.57
Rot. Bonds4

About 1,5-bis(2-chloro-6-fluorophenyl)penta-1,4-dien-3-one

1,5-bis(2-chloro-6-fluorophenyl)penta-1,4-dien-3-one (PubChem CID 2780185) has the molecular formula C17H10Cl2F2O and a molecular weight of 339.17 g/mol. Its IUPAC name is 1,5-bis(2-chloro-6-fluorophenyl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name1,5-bis(2-chloro-6-fluorophenyl)penta-1,4-dien-3-one
PubChem CID2780185
Molecular FormulaC17H10Cl2F2O
Molecular Weight339.17 g/mol
Exact Mass338.01
IUPAC Name1,5-bis(2-chloro-6-fluorophenyl)penta-1,4-dien-3-one
SMILESO=C(C=Cc1c(F)cccc1Cl)C=Cc1c(F)cccc1Cl
InChIInChI=1S/C17H10Cl2F2O/c18-14-3-1-5-16(20)12(14)9-7-11(22)8-10-13-15(19)4-2-6-17(13)21/h1-10H
InChIKeyLBUDJHCIGYIYFW-UHFFFAOYSA-N
XLogP5.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.17
LogP ≤ 55.57
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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Related Compounds

3-(2-chloro-6-fluorophenyl)-1-[4-[3-(2-chloro-6-fluorophenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 3433981
(Z)-3-(2-chloro-6-fluorophenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 96883033
(E)-3-(2-chloro-6-fluorophenyl)-1-(2,4-dichlorophenyl)prop-2-en-1-one
CID 19562947
(E)-3-(2-chloro-6-fluorophenyl)-N-[3-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]prop-2-enamide
CID 6265107
3-(2-chloro-6-fluorophenyl)-N-cyanoprop-2-enamide
CID 79193896
ethyl 3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 67314943
3-(2-chloro-6-fluorophenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 3638311
3-(2-chloro-6-fluorophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79403582
3-(2-chloro-6-fluorophenyl)-N-cyclopropylprop-2-enamide
CID 3685780
(E)-3-(2-chloro-6-fluorophenyl)-N-[6-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2-pyridinyl]prop-2-enamide
CID 6165611
(E)-3-(2-chloro-6-fluorophenyl)-N-propylprop-2-enamide
CID 6176761
(E)-3-(2-chloro-6-fluorophenyl)-1-[4-(4-chlorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 1313172

Frequently Asked Questions

What is the IUPAC name of 1,5-bis(2-chloro-6-fluorophenyl)penta-1,4-dien-3-one?
The IUPAC name of 1,5-bis(2-chloro-6-fluorophenyl)penta-1,4-dien-3-one (CID 2780185) is 1,5-bis(2-chloro-6-fluorophenyl)penta-1,4-dien-3-one.
What is the SMILES notation for 1,5-bis(2-chloro-6-fluorophenyl)penta-1,4-dien-3-one?
The canonical SMILES for 1,5-bis(2-chloro-6-fluorophenyl)penta-1,4-dien-3-one is O=C(C=Cc1c(F)cccc1Cl)C=Cc1c(F)cccc1Cl.
What is the InChIKey of 1,5-bis(2-chloro-6-fluorophenyl)penta-1,4-dien-3-one?
The InChIKey is LBUDJHCIGYIYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2F2O/c18-14-3-1-5-16(20)12(14)9-7-11(22)8-10-13-15(19)4-2-6-17(13)21/h1-10H.
What are the key properties of 1,5-bis(2-chloro-6-fluorophenyl)penta-1,4-dien-3-one?
1,5-bis(2-chloro-6-fluorophenyl)penta-1,4-dien-3-one has a molecular weight of 339.17 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(2-chloro-6-fluorophenyl)penta-1,4-dien-3-one is sourced from PubChem (CID 2780185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).