1-chloro-3-[4-[1-[4-(3-chloro-2-hydroxypropoxy)phenyl]cyclohexyl]phenoxy]propan-2-ol;2-[[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexyl]phenoxy]methyl]oxirane

C48H58Cl2O8 — CID 162170576

IUPAC1-chloro-3-[4-[1-[4-(3-chloro-2-hydroxypropoxy)phenyl]cyclohexyl]phenoxy]propan-2-ol;2-[[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexyl]phenoxy]methyl]oxirane
SMILESOC(CCl)COc1ccc(C2(c3ccc(OCC(O)CCl)cc3)CCCCC2)cc1.c1cc(C2(c3ccc(OCC4CO4)cc3)CCCCC2)ccc1OCC1CO1
InChIInChI=1S/C24H30Cl2O4.C24H28O4/c25-14-20(27)16-29-22-8-4-18(5-9-22)24(12-2-1-3-13-24)19-6-10-23(11-7-19)30-17-21(28)15-26;1-2-12-24(13-3-1,18-4-8-20(9-5-18)25-14-22-16-27-22)19-6-10-21(11-7-19)26-15-23-17-28-23/h4-11,20-21,27-28H,1-3,12-17H2;4-11,22-23H,1-3,12-17H2
InChIKeyZNSQTFBKXGERRU-UHFFFAOYSA-N
MW833.89 g/mol
LogP9.39
Rot. Bonds18

About 1-chloro-3-[4-[1-[4-(3-chloro-2-hydroxypropoxy)phenyl]cyclohexyl]phenoxy]propan-2-ol;2-[[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexyl]phenoxy]methyl]oxirane

1-chloro-3-[4-[1-[4-(3-chloro-2-hydroxypropoxy)phenyl]cyclohexyl]phenoxy]propan-2-ol;2-[[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexyl]phenoxy]methyl]oxirane (PubChem CID 162170576) has the molecular formula C48H58Cl2O8 and a molecular weight of 833.89 g/mol. Its IUPAC name is 1-chloro-3-[4-[1-[4-(3-chloro-2-hydroxypropoxy)phenyl]cyclohexyl]phenoxy]propan-2-ol;2-[[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexyl]phenoxy]methyl]oxirane.

Molecular Properties

Compound Name1-chloro-3-[4-[1-[4-(3-chloro-2-hydroxypropoxy)phenyl]cyclohexyl]phenoxy]propan-2-ol;2-[[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexyl]phenoxy]methyl]oxirane
PubChem CID162170576
Molecular FormulaC48H58Cl2O8
Molecular Weight833.89 g/mol
Exact Mass832.35
IUPAC Name1-chloro-3-[4-[1-[4-(3-chloro-2-hydroxypropoxy)phenyl]cyclohexyl]phenoxy]propan-2-ol;2-[[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexyl]phenoxy]methyl]oxirane
SMILESOC(CCl)COc1ccc(C2(c3ccc(OCC(O)CCl)cc3)CCCCC2)cc1.c1cc(C2(c3ccc(OCC4CO4)cc3)CCCCC2)ccc1OCC1CO1
InChIInChI=1S/C24H30Cl2O4.C24H28O4/c25-14-20(27)16-29-22-8-4-18(5-9-22)24(12-2-1-3-13-24)19-6-10-23(11-7-19)30-17-21(28)15-26;1-2-12-24(13-3-1,18-4-8-20(9-5-18)25-14-22-16-27-22)19-6-10-21(11-7-19)26-15-23-17-28-23/h4-11,20-21,27-28H,1-3,12-17H2;4-11,22-23H,1-3,12-17H2
InChIKeyZNSQTFBKXGERRU-UHFFFAOYSA-N
XLogP9.39
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.89
LogP ≤ 59.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-chloro-3-[4-[1-[4-(3-chloro-2-hydroxypropoxy)phenyl]cyclohexyl]phenoxy]propan-2-ol;2-[[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexyl]phenoxy]methyl]oxirane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[4-[1-[4-(3-chloro-2-hydroxypropoxy)phenyl]cyclohexyl]phenoxy]propan-2-ol;2-[[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexyl]phenoxy]methyl]oxirane?
The IUPAC name of 1-chloro-3-[4-[1-[4-(3-chloro-2-hydroxypropoxy)phenyl]cyclohexyl]phenoxy]propan-2-ol;2-[[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexyl]phenoxy]methyl]oxirane (CID 162170576) is 1-chloro-3-[4-[1-[4-(3-chloro-2-hydroxypropoxy)phenyl]cyclohexyl]phenoxy]propan-2-ol;2-[[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexyl]phenoxy]methyl]oxirane.
What is the SMILES notation for 1-chloro-3-[4-[1-[4-(3-chloro-2-hydroxypropoxy)phenyl]cyclohexyl]phenoxy]propan-2-ol;2-[[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexyl]phenoxy]methyl]oxirane?
The canonical SMILES for 1-chloro-3-[4-[1-[4-(3-chloro-2-hydroxypropoxy)phenyl]cyclohexyl]phenoxy]propan-2-ol;2-[[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexyl]phenoxy]methyl]oxirane is OC(CCl)COc1ccc(C2(c3ccc(OCC(O)CCl)cc3)CCCCC2)cc1.c1cc(C2(c3ccc(OCC4CO4)cc3)CCCCC2)ccc1OCC1CO1.
What is the InChIKey of 1-chloro-3-[4-[1-[4-(3-chloro-2-hydroxypropoxy)phenyl]cyclohexyl]phenoxy]propan-2-ol;2-[[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexyl]phenoxy]methyl]oxirane?
The InChIKey is ZNSQTFBKXGERRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl2O4.C24H28O4/c25-14-20(27)16-29-22-8-4-18(5-9-22)24(12-2-1-3-13-24)19-6-10-23(11-7-19)30-17-21(28)15-26;1-2-12-24(13-3-1,18-4-8-20(9-5-18)25-14-22-16-27-22)19-6-10-21(11-7-19)26-15-23-17-28-23/h4-11,20-21,27-28H,1-3,12-17H2;4-11,22-23H,1-3,12-17H2.
What are the key properties of 1-chloro-3-[4-[1-[4-(3-chloro-2-hydroxypropoxy)phenyl]cyclohexyl]phenoxy]propan-2-ol;2-[[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexyl]phenoxy]methyl]oxirane?
1-chloro-3-[4-[1-[4-(3-chloro-2-hydroxypropoxy)phenyl]cyclohexyl]phenoxy]propan-2-ol;2-[[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexyl]phenoxy]methyl]oxirane has a molecular weight of 833.89 g/mol, XLogP of 9.39, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[4-[1-[4-(3-chloro-2-hydroxypropoxy)phenyl]cyclohexyl]phenoxy]propan-2-ol;2-[[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]cyclohexyl]phenoxy]methyl]oxirane is sourced from PubChem (CID 162170576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).