1-[4-[2-[3-chloro-4-(3-chloro-2-hydroxypropoxy)-5-methylphenyl]propan-2-yl]phenoxy]-3-fluoropropan-2-ol

C22H27Cl2FO4 — CID 170373710

IUPAC1-[4-[2-[3-chloro-4-(3-chloro-2-hydroxypropoxy)-5-methylphenyl]propan-2-yl]phenoxy]-3-fluoropropan-2-ol
SMILESCc1cc(C(C)(C)c2ccc(OCC(O)CF)cc2)cc(Cl)c1OCC(O)CCl
InChIInChI=1S/C22H27Cl2FO4/c1-14-8-16(9-20(24)21(14)29-12-17(26)10-23)22(2,3)15-4-6-19(7-5-15)28-13-18(27)11-25/h4-9,17-18,26-27H,10-13H2,1-3H3
InChIKeyLLUMQQPYXWLKHG-UHFFFAOYSA-N
MW445.36 g/mol
LogP4.66
Rot. Bonds10

About 1-[4-[2-[3-chloro-4-(3-chloro-2-hydroxypropoxy)-5-methylphenyl]propan-2-yl]phenoxy]-3-fluoropropan-2-ol

1-[4-[2-[3-chloro-4-(3-chloro-2-hydroxypropoxy)-5-methylphenyl]propan-2-yl]phenoxy]-3-fluoropropan-2-ol (PubChem CID 170373710) has the molecular formula C22H27Cl2FO4 and a molecular weight of 445.36 g/mol. Its IUPAC name is 1-[4-[2-[3-chloro-4-(3-chloro-2-hydroxypropoxy)-5-methylphenyl]propan-2-yl]phenoxy]-3-fluoropropan-2-ol.

Molecular Properties

Compound Name1-[4-[2-[3-chloro-4-(3-chloro-2-hydroxypropoxy)-5-methylphenyl]propan-2-yl]phenoxy]-3-fluoropropan-2-ol
PubChem CID170373710
Molecular FormulaC22H27Cl2FO4
Molecular Weight445.36 g/mol
Exact Mass444.13
IUPAC Name1-[4-[2-[3-chloro-4-(3-chloro-2-hydroxypropoxy)-5-methylphenyl]propan-2-yl]phenoxy]-3-fluoropropan-2-ol
SMILESCc1cc(C(C)(C)c2ccc(OCC(O)CF)cc2)cc(Cl)c1OCC(O)CCl
InChIInChI=1S/C22H27Cl2FO4/c1-14-8-16(9-20(24)21(14)29-12-17(26)10-23)22(2,3)15-4-6-19(7-5-15)28-13-18(27)11-25/h4-9,17-18,26-27H,10-13H2,1-3H3
InChIKeyLLUMQQPYXWLKHG-UHFFFAOYSA-N
XLogP4.66
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.36
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[3-chloro-4-(3-chloro-2-hydroxypropoxy)-5-methylphenyl]propan-2-yl]phenoxy]-3-fluoropropan-2-ol?
The IUPAC name of 1-[4-[2-[3-chloro-4-(3-chloro-2-hydroxypropoxy)-5-methylphenyl]propan-2-yl]phenoxy]-3-fluoropropan-2-ol (CID 170373710) is 1-[4-[2-[3-chloro-4-(3-chloro-2-hydroxypropoxy)-5-methylphenyl]propan-2-yl]phenoxy]-3-fluoropropan-2-ol.
What is the SMILES notation for 1-[4-[2-[3-chloro-4-(3-chloro-2-hydroxypropoxy)-5-methylphenyl]propan-2-yl]phenoxy]-3-fluoropropan-2-ol?
The canonical SMILES for 1-[4-[2-[3-chloro-4-(3-chloro-2-hydroxypropoxy)-5-methylphenyl]propan-2-yl]phenoxy]-3-fluoropropan-2-ol is Cc1cc(C(C)(C)c2ccc(OCC(O)CF)cc2)cc(Cl)c1OCC(O)CCl.
What is the InChIKey of 1-[4-[2-[3-chloro-4-(3-chloro-2-hydroxypropoxy)-5-methylphenyl]propan-2-yl]phenoxy]-3-fluoropropan-2-ol?
The InChIKey is LLUMQQPYXWLKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2FO4/c1-14-8-16(9-20(24)21(14)29-12-17(26)10-23)22(2,3)15-4-6-19(7-5-15)28-13-18(27)11-25/h4-9,17-18,26-27H,10-13H2,1-3H3.
What are the key properties of 1-[4-[2-[3-chloro-4-(3-chloro-2-hydroxypropoxy)-5-methylphenyl]propan-2-yl]phenoxy]-3-fluoropropan-2-ol?
1-[4-[2-[3-chloro-4-(3-chloro-2-hydroxypropoxy)-5-methylphenyl]propan-2-yl]phenoxy]-3-fluoropropan-2-ol has a molecular weight of 445.36 g/mol, XLogP of 4.66, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[3-chloro-4-(3-chloro-2-hydroxypropoxy)-5-methylphenyl]propan-2-yl]phenoxy]-3-fluoropropan-2-ol is sourced from PubChem (CID 170373710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).