3-[2,6-dichloro-4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol;methanol

C22H29Cl3O5 — CID 145382547

IUPAC3-[2,6-dichloro-4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol;methanol
SMILESCC(C)(c1ccc(OCCCCl)cc1)c1cc(Cl)c(OCC(O)CO)c(Cl)c1.CO
InChIInChI=1S/C21H25Cl3O4.CH4O/c1-21(2,14-4-6-17(7-5-14)27-9-3-8-22)15-10-18(23)20(19(24)11-15)28-13-16(26)12-25;1-2/h4-7,10-11,16,25-26H,3,8-9,12-13H2,1-2H3;2H,1H3
InChIKeyJCXQPFLMIBDPDK-UHFFFAOYSA-N
MW479.83 g/mol
LogP4.67
Rot. Bonds10

About 3-[2,6-dichloro-4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol;methanol

3-[2,6-dichloro-4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol;methanol (PubChem CID 145382547) has the molecular formula C22H29Cl3O5 and a molecular weight of 479.83 g/mol. Its IUPAC name is 3-[2,6-dichloro-4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol;methanol.

Molecular Properties

Compound Name3-[2,6-dichloro-4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol;methanol
PubChem CID145382547
Molecular FormulaC22H29Cl3O5
Molecular Weight479.83 g/mol
Exact Mass478.11
IUPAC Name3-[2,6-dichloro-4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol;methanol
SMILESCC(C)(c1ccc(OCCCCl)cc1)c1cc(Cl)c(OCC(O)CO)c(Cl)c1.CO
InChIInChI=1S/C21H25Cl3O4.CH4O/c1-21(2,14-4-6-17(7-5-14)27-9-3-8-22)15-10-18(23)20(19(24)11-15)28-13-16(26)12-25;1-2/h4-7,10-11,16,25-26H,3,8-9,12-13H2,1-2H3;2H,1H3
InChIKeyJCXQPFLMIBDPDK-UHFFFAOYSA-N
XLogP4.67
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.83
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2,6-dichloro-4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol;methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-chloro-3-[2,6-dichloro-4-[2-[4-(4-fluorobutoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 145382428
(2R)-1-chloro-3-[2,6-dichloro-4-[2-[4-[3-(dipropylamino)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 170377920
1-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-3-imidazol-1-ylpropan-2-ol
CID 145382414
3-[4-[2-[4-(3-chloropropoxy)-3-fluorophenyl]propan-2-yl]phenoxy]propane-1,2-diol;ethane
CID 144801589
(2S)-3-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol;sulfane
CID 160979184
3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol;sulfane
CID 158124726
[(2S)-3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] hypoiodite
CID 145063146
3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol;hydrate;hydrochloride
CID 146158255
1-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-4-methylpentan-2-one
CID 158661519
(2R)-3-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol
CID 89411073
1-amino-3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-one
CID 161088782
3-[4-[2-[3,5-dichloro-4-(2-hydroxybutoxy)phenyl]propan-2-yl]phenoxy]-1,1,1-trifluoropropan-2-one
CID 153368272

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-dichloro-4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol;methanol?
The IUPAC name of 3-[2,6-dichloro-4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol;methanol (CID 145382547) is 3-[2,6-dichloro-4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol;methanol.
What is the SMILES notation for 3-[2,6-dichloro-4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol;methanol?
The canonical SMILES for 3-[2,6-dichloro-4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol;methanol is CC(C)(c1ccc(OCCCCl)cc1)c1cc(Cl)c(OCC(O)CO)c(Cl)c1.CO.
What is the InChIKey of 3-[2,6-dichloro-4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol;methanol?
The InChIKey is JCXQPFLMIBDPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl3O4.CH4O/c1-21(2,14-4-6-17(7-5-14)27-9-3-8-22)15-10-18(23)20(19(24)11-15)28-13-16(26)12-25;1-2/h4-7,10-11,16,25-26H,3,8-9,12-13H2,1-2H3;2H,1H3.
What are the key properties of 3-[2,6-dichloro-4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol;methanol?
3-[2,6-dichloro-4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol;methanol has a molecular weight of 479.83 g/mol, XLogP of 4.67, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-dichloro-4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol;methanol is sourced from PubChem (CID 145382547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).