(1S,2R,3S)-1-(4-chlorophenyl)-3-(3,4-dichlorophenyl)-2-methylpropane-1,3-diol

C16H15Cl3O2 — CID 102071275

IUPAC(1S,2R,3S)-1-(4-chlorophenyl)-3-(3,4-dichlorophenyl)-2-methylpropane-1,3-diol
SMILESC[C@H]([C@H](O)c1ccc(Cl)cc1)[C@H](O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H15Cl3O2/c1-9(15(20)10-2-5-12(17)6-3-10)16(21)11-4-7-13(18)14(19)8-11/h2-9,15-16,20-21H,1H3/t9-,15+,16+/m1/s1
InChIKeyYZZSFOPCVXHOMK-NMDNHMNCSA-N
MW345.65 g/mol
LogP5.05
Rot. Bonds4

About (1S,2R,3S)-1-(4-chlorophenyl)-3-(3,4-dichlorophenyl)-2-methylpropane-1,3-diol

(1S,2R,3S)-1-(4-chlorophenyl)-3-(3,4-dichlorophenyl)-2-methylpropane-1,3-diol (PubChem CID 102071275) has the molecular formula C16H15Cl3O2 and a molecular weight of 345.65 g/mol. Its IUPAC name is (1S,2R,3S)-1-(4-chlorophenyl)-3-(3,4-dichlorophenyl)-2-methylpropane-1,3-diol.

Molecular Properties

Compound Name(1S,2R,3S)-1-(4-chlorophenyl)-3-(3,4-dichlorophenyl)-2-methylpropane-1,3-diol
PubChem CID102071275
Molecular FormulaC16H15Cl3O2
Molecular Weight345.65 g/mol
Exact Mass344.01
IUPAC Name(1S,2R,3S)-1-(4-chlorophenyl)-3-(3,4-dichlorophenyl)-2-methylpropane-1,3-diol
SMILESC[C@H]([C@H](O)c1ccc(Cl)cc1)[C@H](O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H15Cl3O2/c1-9(15(20)10-2-5-12(17)6-3-10)16(21)11-4-7-13(18)14(19)8-11/h2-9,15-16,20-21H,1H3/t9-,15+,16+/m1/s1
InChIKeyYZZSFOPCVXHOMK-NMDNHMNCSA-N
XLogP5.05
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.65
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S)-1-(4-chlorophenyl)-3-(3,4-dichlorophenyl)-2-methylpropane-1,3-diol?
The IUPAC name of (1S,2R,3S)-1-(4-chlorophenyl)-3-(3,4-dichlorophenyl)-2-methylpropane-1,3-diol (CID 102071275) is (1S,2R,3S)-1-(4-chlorophenyl)-3-(3,4-dichlorophenyl)-2-methylpropane-1,3-diol.
What is the SMILES notation for (1S,2R,3S)-1-(4-chlorophenyl)-3-(3,4-dichlorophenyl)-2-methylpropane-1,3-diol?
The canonical SMILES for (1S,2R,3S)-1-(4-chlorophenyl)-3-(3,4-dichlorophenyl)-2-methylpropane-1,3-diol is C[C@H]([C@H](O)c1ccc(Cl)cc1)[C@H](O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (1S,2R,3S)-1-(4-chlorophenyl)-3-(3,4-dichlorophenyl)-2-methylpropane-1,3-diol?
The InChIKey is YZZSFOPCVXHOMK-NMDNHMNCSA-N. The full InChI is InChI=1S/C16H15Cl3O2/c1-9(15(20)10-2-5-12(17)6-3-10)16(21)11-4-7-13(18)14(19)8-11/h2-9,15-16,20-21H,1H3/t9-,15+,16+/m1/s1.
What are the key properties of (1S,2R,3S)-1-(4-chlorophenyl)-3-(3,4-dichlorophenyl)-2-methylpropane-1,3-diol?
(1S,2R,3S)-1-(4-chlorophenyl)-3-(3,4-dichlorophenyl)-2-methylpropane-1,3-diol has a molecular weight of 345.65 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S)-1-(4-chlorophenyl)-3-(3,4-dichlorophenyl)-2-methylpropane-1,3-diol is sourced from PubChem (CID 102071275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).