5-chloro-4-(2,4-dichlorophenyl)pentane-1,2,3-triol

C11H13Cl3O3 — CID 19763617

IUPAC5-chloro-4-(2,4-dichlorophenyl)pentane-1,2,3-triol
SMILESOCC(O)C(O)C(CCl)c1ccc(Cl)cc1Cl
InChIInChI=1S/C11H13Cl3O3/c12-4-8(11(17)10(16)5-15)7-2-1-6(13)3-9(7)14/h1-3,8,10-11,15-17H,4-5H2
InChIKeyZXMBMDHQQHCNAA-UHFFFAOYSA-N
MW299.58 g/mol
LogP2.03
Rot. Bonds5

About 5-chloro-4-(2,4-dichlorophenyl)pentane-1,2,3-triol

5-chloro-4-(2,4-dichlorophenyl)pentane-1,2,3-triol (PubChem CID 19763617) has the molecular formula C11H13Cl3O3 and a molecular weight of 299.58 g/mol. Its IUPAC name is 5-chloro-4-(2,4-dichlorophenyl)pentane-1,2,3-triol.

Molecular Properties

Compound Name5-chloro-4-(2,4-dichlorophenyl)pentane-1,2,3-triol
PubChem CID19763617
Molecular FormulaC11H13Cl3O3
Molecular Weight299.58 g/mol
Exact Mass297.99
IUPAC Name5-chloro-4-(2,4-dichlorophenyl)pentane-1,2,3-triol
SMILESOCC(O)C(O)C(CCl)c1ccc(Cl)cc1Cl
InChIInChI=1S/C11H13Cl3O3/c12-4-8(11(17)10(16)5-15)7-2-1-6(13)3-9(7)14/h1-3,8,10-11,15-17H,4-5H2
InChIKeyZXMBMDHQQHCNAA-UHFFFAOYSA-N
XLogP2.03
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.58
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(2,4-dichlorophenyl)-2-iodoethanol
CID 70228601
1-(4-chloro-2-fluorophenyl)propane-1,2,3-triol
CID 170817442
3-amino-2-(2,4-dichlorophenyl)propan-1-ol
CID 79684863
1-(2,4-dichlorophenyl)-2-sulfanylethanol
CID 116830061
(2,4-dichlorophenyl)-(3,5-dichlorophenyl)methanol
CID 63427541
3-amino-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)propan-1-ol
CID 65186212
2-(2,4-dichlorophenyl)pentan-3-ol
CID 79297929
4-amino-1-(2,4-dichlorophenyl)butane-1,2-diol
CID 171880819
2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethanol
CID 70556653
(4S)-4-amino-4-(2,4-dichlorophenyl)butan-1-ol;hydrochloride
CID 171232170
(2R,3S,4R,5S)-6-[(2,4-dichlorophenyl)hydrazinylidene]hexane-1,2,3,4,5-pentol
CID 131887644
3-amino-2-(2-chloro-4-fluorophenyl)-1-(2,4-dichlorophenyl)propan-1-ol
CID 65188062

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(2,4-dichlorophenyl)pentane-1,2,3-triol?
The IUPAC name of 5-chloro-4-(2,4-dichlorophenyl)pentane-1,2,3-triol (CID 19763617) is 5-chloro-4-(2,4-dichlorophenyl)pentane-1,2,3-triol.
What is the SMILES notation for 5-chloro-4-(2,4-dichlorophenyl)pentane-1,2,3-triol?
The canonical SMILES for 5-chloro-4-(2,4-dichlorophenyl)pentane-1,2,3-triol is OCC(O)C(O)C(CCl)c1ccc(Cl)cc1Cl.
What is the InChIKey of 5-chloro-4-(2,4-dichlorophenyl)pentane-1,2,3-triol?
The InChIKey is ZXMBMDHQQHCNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl3O3/c12-4-8(11(17)10(16)5-15)7-2-1-6(13)3-9(7)14/h1-3,8,10-11,15-17H,4-5H2.
What are the key properties of 5-chloro-4-(2,4-dichlorophenyl)pentane-1,2,3-triol?
5-chloro-4-(2,4-dichlorophenyl)pentane-1,2,3-triol has a molecular weight of 299.58 g/mol, XLogP of 2.03, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(2,4-dichlorophenyl)pentane-1,2,3-triol is sourced from PubChem (CID 19763617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).