1,2-bis(4-chlorophenyl)-2-hydroxyhexane-1,5-dione

C18H16Cl2O3 — CID 10594061

IUPAC1,2-bis(4-chlorophenyl)-2-hydroxyhexane-1,5-dione
SMILESCC(=O)CCC(O)(C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H16Cl2O3/c1-12(21)10-11-18(23,14-4-8-16(20)9-5-14)17(22)13-2-6-15(19)7-3-13/h2-9,23H,10-11H2,1H3
InChIKeyJYIQIWNGHUBJGK-UHFFFAOYSA-N
MW351.23 g/mol
LogP4.43
Rot. Bonds6

About 1,2-bis(4-chlorophenyl)-2-hydroxyhexane-1,5-dione

1,2-bis(4-chlorophenyl)-2-hydroxyhexane-1,5-dione (PubChem CID 10594061) has the molecular formula C18H16Cl2O3 and a molecular weight of 351.23 g/mol. Its IUPAC name is 1,2-bis(4-chlorophenyl)-2-hydroxyhexane-1,5-dione.

Molecular Properties

Compound Name1,2-bis(4-chlorophenyl)-2-hydroxyhexane-1,5-dione
PubChem CID10594061
Molecular FormulaC18H16Cl2O3
Molecular Weight351.23 g/mol
Exact Mass350.05
IUPAC Name1,2-bis(4-chlorophenyl)-2-hydroxyhexane-1,5-dione
SMILESCC(=O)CCC(O)(C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H16Cl2O3/c1-12(21)10-11-18(23,14-4-8-16(20)9-5-14)17(22)13-2-6-15(19)7-3-13/h2-9,23H,10-11H2,1H3
InChIKeyJYIQIWNGHUBJGK-UHFFFAOYSA-N
XLogP4.43
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.23
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4,5-bis(4-chlorophenyl)-4-hydroxy-5-oxopentanoate
CID 10667517
1-(4-chlorophenyl)-2,3-dihydroxy-2-(4-methylphenyl)propan-1-one
CID 54314216
(2S)-1,2-bis(4-chlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propan-1-one
CID 11233774
1-(4-chlorophenyl)-2-methyl-2-phenylpropan-1-one
CID 43160394
methoxymethane;methyl 4-hydroxy-5-oxo-4,5-diphenylpentanoate
CID 70602974
4-(4-chlorophenyl)-4-hydroxyhexanoic acid
CID 66323409
2,2-difluoro-1-phenylhexane-1,5-dione
CID 10561190
cesium;4-chlorobenzoic acid;fluoride
CID 175696882
ethyl 3-amino-2-(4-chlorophenyl)-2-hydroxypropanoate
CID 85373846
2-(4-chlorophenyl)pentan-2-ol
CID 23555553
1-(4-chlorophenyl)-2-(diethylamino)-2-methylpropan-1-one
CID 79054221
(3S)-3-(4-chlorophenyl)-4-ethyl-3-methylhexan-2-one
CID 142471555

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(4-chlorophenyl)-2-hydroxyhexane-1,5-dione?
The IUPAC name of 1,2-bis(4-chlorophenyl)-2-hydroxyhexane-1,5-dione (CID 10594061) is 1,2-bis(4-chlorophenyl)-2-hydroxyhexane-1,5-dione.
What is the SMILES notation for 1,2-bis(4-chlorophenyl)-2-hydroxyhexane-1,5-dione?
The canonical SMILES for 1,2-bis(4-chlorophenyl)-2-hydroxyhexane-1,5-dione is CC(=O)CCC(O)(C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 1,2-bis(4-chlorophenyl)-2-hydroxyhexane-1,5-dione?
The InChIKey is JYIQIWNGHUBJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2O3/c1-12(21)10-11-18(23,14-4-8-16(20)9-5-14)17(22)13-2-6-15(19)7-3-13/h2-9,23H,10-11H2,1H3.
What are the key properties of 1,2-bis(4-chlorophenyl)-2-hydroxyhexane-1,5-dione?
1,2-bis(4-chlorophenyl)-2-hydroxyhexane-1,5-dione has a molecular weight of 351.23 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(4-chlorophenyl)-2-hydroxyhexane-1,5-dione is sourced from PubChem (CID 10594061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).