(2S,3R,4R)-2-(2,4-dichlorophenoxy)-4-(2,3-dimethylphenyl)-3-(hydroxymethyl)cyclobutan-1-one

C19H18Cl2O3 — CID 51674962

IUPAC(2S,3R,4R)-2-(2,4-dichlorophenoxy)-4-(2,3-dimethylphenyl)-3-(hydroxymethyl)cyclobutan-1-one
SMILESCc1cccc([C@@H]2C(=O)[C@@H](Oc3ccc(Cl)cc3Cl)[C@H]2CO)c1C
InChIInChI=1S/C19H18Cl2O3/c1-10-4-3-5-13(11(10)2)17-14(9-22)19(18(17)23)24-16-7-6-12(20)8-15(16)21/h3-8,14,17,19,22H,9H2,1-2H3/t14-,17-,19-/m0/s1
InChIKeyZYWHAHLJZWOSNE-FNHZYXHNSA-N
MW365.26 g/mol
LogP4.33
Rot. Bonds4

About (2S,3R,4R)-2-(2,4-dichlorophenoxy)-4-(2,3-dimethylphenyl)-3-(hydroxymethyl)cyclobutan-1-one

(2S,3R,4R)-2-(2,4-dichlorophenoxy)-4-(2,3-dimethylphenyl)-3-(hydroxymethyl)cyclobutan-1-one (PubChem CID 51674962) has the molecular formula C19H18Cl2O3 and a molecular weight of 365.26 g/mol. Its IUPAC name is (2S,3R,4R)-2-(2,4-dichlorophenoxy)-4-(2,3-dimethylphenyl)-3-(hydroxymethyl)cyclobutan-1-one.

Molecular Properties

Compound Name(2S,3R,4R)-2-(2,4-dichlorophenoxy)-4-(2,3-dimethylphenyl)-3-(hydroxymethyl)cyclobutan-1-one
PubChem CID51674962
Molecular FormulaC19H18Cl2O3
Molecular Weight365.26 g/mol
Exact Mass364.06
IUPAC Name(2S,3R,4R)-2-(2,4-dichlorophenoxy)-4-(2,3-dimethylphenyl)-3-(hydroxymethyl)cyclobutan-1-one
SMILESCc1cccc([C@@H]2C(=O)[C@@H](Oc3ccc(Cl)cc3Cl)[C@H]2CO)c1C
InChIInChI=1S/C19H18Cl2O3/c1-10-4-3-5-13(11(10)2)17-14(9-22)19(18(17)23)24-16-7-6-12(20)8-15(16)21/h3-8,14,17,19,22H,9H2,1-2H3/t14-,17-,19-/m0/s1
InChIKeyZYWHAHLJZWOSNE-FNHZYXHNSA-N
XLogP4.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.26
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-2-(2,4-dichlorophenoxy)-4-(2,3-dimethylphenyl)-3-(hydroxymethyl)cyclobutan-1-one?
The IUPAC name of (2S,3R,4R)-2-(2,4-dichlorophenoxy)-4-(2,3-dimethylphenyl)-3-(hydroxymethyl)cyclobutan-1-one (CID 51674962) is (2S,3R,4R)-2-(2,4-dichlorophenoxy)-4-(2,3-dimethylphenyl)-3-(hydroxymethyl)cyclobutan-1-one.
What is the SMILES notation for (2S,3R,4R)-2-(2,4-dichlorophenoxy)-4-(2,3-dimethylphenyl)-3-(hydroxymethyl)cyclobutan-1-one?
The canonical SMILES for (2S,3R,4R)-2-(2,4-dichlorophenoxy)-4-(2,3-dimethylphenyl)-3-(hydroxymethyl)cyclobutan-1-one is Cc1cccc([C@@H]2C(=O)[C@@H](Oc3ccc(Cl)cc3Cl)[C@H]2CO)c1C.
What is the InChIKey of (2S,3R,4R)-2-(2,4-dichlorophenoxy)-4-(2,3-dimethylphenyl)-3-(hydroxymethyl)cyclobutan-1-one?
The InChIKey is ZYWHAHLJZWOSNE-FNHZYXHNSA-N. The full InChI is InChI=1S/C19H18Cl2O3/c1-10-4-3-5-13(11(10)2)17-14(9-22)19(18(17)23)24-16-7-6-12(20)8-15(16)21/h3-8,14,17,19,22H,9H2,1-2H3/t14-,17-,19-/m0/s1.
What are the key properties of (2S,3R,4R)-2-(2,4-dichlorophenoxy)-4-(2,3-dimethylphenyl)-3-(hydroxymethyl)cyclobutan-1-one?
(2S,3R,4R)-2-(2,4-dichlorophenoxy)-4-(2,3-dimethylphenyl)-3-(hydroxymethyl)cyclobutan-1-one has a molecular weight of 365.26 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-2-(2,4-dichlorophenoxy)-4-(2,3-dimethylphenyl)-3-(hydroxymethyl)cyclobutan-1-one is sourced from PubChem (CID 51674962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).