1-chloro-3-[4-[1-[4-(3-chloro-2-hydroxypropoxy)phenyl]ethyl]phenoxy]propan-2-ol

C20H24Cl2O4 — CID 101328609

IUPAC1-chloro-3-[4-[1-[4-(3-chloro-2-hydroxypropoxy)phenyl]ethyl]phenoxy]propan-2-ol
SMILESCC(c1ccc(OCC(O)CCl)cc1)c1ccc(OCC(O)CCl)cc1
InChIInChI=1S/C20H24Cl2O4/c1-14(15-2-6-19(7-3-15)25-12-17(23)10-21)16-4-8-20(9-5-16)26-13-18(24)11-22/h2-9,14,17-18,23-24H,10-13H2,1H3
InChIKeyZCRRVWPNAUNCBO-UHFFFAOYSA-N
MW399.31 g/mol
LogP3.80
Rot. Bonds10

About 1-chloro-3-[4-[1-[4-(3-chloro-2-hydroxypropoxy)phenyl]ethyl]phenoxy]propan-2-ol

1-chloro-3-[4-[1-[4-(3-chloro-2-hydroxypropoxy)phenyl]ethyl]phenoxy]propan-2-ol (PubChem CID 101328609) has the molecular formula C20H24Cl2O4 and a molecular weight of 399.31 g/mol. Its IUPAC name is 1-chloro-3-[4-[1-[4-(3-chloro-2-hydroxypropoxy)phenyl]ethyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[4-[1-[4-(3-chloro-2-hydroxypropoxy)phenyl]ethyl]phenoxy]propan-2-ol
PubChem CID101328609
Molecular FormulaC20H24Cl2O4
Molecular Weight399.31 g/mol
Exact Mass398.11
IUPAC Name1-chloro-3-[4-[1-[4-(3-chloro-2-hydroxypropoxy)phenyl]ethyl]phenoxy]propan-2-ol
SMILESCC(c1ccc(OCC(O)CCl)cc1)c1ccc(OCC(O)CCl)cc1
InChIInChI=1S/C20H24Cl2O4/c1-14(15-2-6-19(7-3-15)25-12-17(23)10-21)16-4-8-20(9-5-16)26-13-18(24)11-22/h2-9,14,17-18,23-24H,10-13H2,1H3
InChIKeyZCRRVWPNAUNCBO-UHFFFAOYSA-N
XLogP3.80
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.31
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[1-[4-(2,3-dihydroxypropoxy)phenyl]ethyl]phenoxy]propane-1,2-diol
CID 139630943
1-chloro-3-[4-[4-(3-chloro-2-hydroxypropoxy)phenyl]sulfanylphenoxy]propan-2-ol
CID 53311158
bis[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]methanone
CID 53311159
1-[4-[[4-(3-chloro-2-hydroxypropoxy)phenyl]methyl]phenoxy]butan-2-ol;ethane
CID 143919870
[2-hydroxy-3-[4-[1-[4-(2-hydroxy-3-prop-2-ynoyloxypropoxy)phenyl]ethyl]phenoxy]propyl] prop-2-ynoate
CID 169320175
1-amino-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 16642374
3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol;sulfane
CID 158124726
3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol;hydrate;hydrochloride
CID 146158255
(2R)-1-[4-[[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]-difluoromethyl]phenoxy]-3-fluoropropan-2-ol
CID 89407084
2-[4-[1-[4-(2-hydroxyethoxy)phenyl]ethyl]phenoxy]ethanol
CID 20544404
(2R)-1-chloro-3-[4-[2-[4-[(2S)-2,3-difluoropropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 89406803
1-[4-(1-hydroxypropyl)phenoxy]butan-2-ol
CID 60887102

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[4-[1-[4-(3-chloro-2-hydroxypropoxy)phenyl]ethyl]phenoxy]propan-2-ol?
The IUPAC name of 1-chloro-3-[4-[1-[4-(3-chloro-2-hydroxypropoxy)phenyl]ethyl]phenoxy]propan-2-ol (CID 101328609) is 1-chloro-3-[4-[1-[4-(3-chloro-2-hydroxypropoxy)phenyl]ethyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[4-[1-[4-(3-chloro-2-hydroxypropoxy)phenyl]ethyl]phenoxy]propan-2-ol?
The canonical SMILES for 1-chloro-3-[4-[1-[4-(3-chloro-2-hydroxypropoxy)phenyl]ethyl]phenoxy]propan-2-ol is CC(c1ccc(OCC(O)CCl)cc1)c1ccc(OCC(O)CCl)cc1.
What is the InChIKey of 1-chloro-3-[4-[1-[4-(3-chloro-2-hydroxypropoxy)phenyl]ethyl]phenoxy]propan-2-ol?
The InChIKey is ZCRRVWPNAUNCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2O4/c1-14(15-2-6-19(7-3-15)25-12-17(23)10-21)16-4-8-20(9-5-16)26-13-18(24)11-22/h2-9,14,17-18,23-24H,10-13H2,1H3.
What are the key properties of 1-chloro-3-[4-[1-[4-(3-chloro-2-hydroxypropoxy)phenyl]ethyl]phenoxy]propan-2-ol?
1-chloro-3-[4-[1-[4-(3-chloro-2-hydroxypropoxy)phenyl]ethyl]phenoxy]propan-2-ol has a molecular weight of 399.31 g/mol, XLogP of 3.80, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[4-[1-[4-(3-chloro-2-hydroxypropoxy)phenyl]ethyl]phenoxy]propan-2-ol is sourced from PubChem (CID 101328609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).