(1S,2S)-4-[2,4-dichloro-3-[(1R,2R)-1,2-dihydroxybutyl]phenyl]-1-(2,6-dichlorophenyl)butane-1,2-diol

C20H22Cl4O4 — CID 126575211

IUPAC(1S,2S)-4-[2,4-dichloro-3-[(1R,2R)-1,2-dihydroxybutyl]phenyl]-1-(2,6-dichlorophenyl)butane-1,2-diol
SMILESCC[C@@H](O)[C@H](O)c1c(Cl)ccc(CC[C@H](O)[C@@H](O)c2c(Cl)cccc2Cl)c1Cl
InChIInChI=1S/C20H22Cl4O4/c1-2-14(25)19(27)17-13(23)8-6-10(18(17)24)7-9-15(26)20(28)16-11(21)4-3-5-12(16)22/h3-6,8,14-15,19-20,25-28H,2,7,9H2,1H3/t14-,15+,19+,20-/m1/s1
InChIKeyGLZRAJCJUIJFFP-VVVONTASSA-N
MW468.20 g/mol
LogP5.13
Rot. Bonds8

About (1S,2S)-4-[2,4-dichloro-3-[(1R,2R)-1,2-dihydroxybutyl]phenyl]-1-(2,6-dichlorophenyl)butane-1,2-diol

(1S,2S)-4-[2,4-dichloro-3-[(1R,2R)-1,2-dihydroxybutyl]phenyl]-1-(2,6-dichlorophenyl)butane-1,2-diol (PubChem CID 126575211) has the molecular formula C20H22Cl4O4 and a molecular weight of 468.20 g/mol. Its IUPAC name is (1S,2S)-4-[2,4-dichloro-3-[(1R,2R)-1,2-dihydroxybutyl]phenyl]-1-(2,6-dichlorophenyl)butane-1,2-diol.

Molecular Properties

Compound Name(1S,2S)-4-[2,4-dichloro-3-[(1R,2R)-1,2-dihydroxybutyl]phenyl]-1-(2,6-dichlorophenyl)butane-1,2-diol
PubChem CID126575211
Molecular FormulaC20H22Cl4O4
Molecular Weight468.20 g/mol
Exact Mass466.03
IUPAC Name(1S,2S)-4-[2,4-dichloro-3-[(1R,2R)-1,2-dihydroxybutyl]phenyl]-1-(2,6-dichlorophenyl)butane-1,2-diol
SMILESCC[C@@H](O)[C@H](O)c1c(Cl)ccc(CC[C@H](O)[C@@H](O)c2c(Cl)cccc2Cl)c1Cl
InChIInChI=1S/C20H22Cl4O4/c1-2-14(25)19(27)17-13(23)8-6-10(18(17)24)7-9-15(26)20(28)16-11(21)4-3-5-12(16)22/h3-6,8,14-15,19-20,25-28H,2,7,9H2,1H3/t14-,15+,19+,20-/m1/s1
InChIKeyGLZRAJCJUIJFFP-VVVONTASSA-N
XLogP5.13
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.20
LogP ≤ 55.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-(2,6-dichlorophenyl)hexane-1,2-diol
CID 66633917
1-(2,6-dichlorophenyl)-3-sulfanylpropane-1,2-diol
CID 170819441
3-bromo-1-(2,6-dichlorophenyl)propane-1,2-diol
CID 171859547
3-amino-1-(2,6-dichlorophenyl)propane-1,2-diol
CID 170827623
3-(methylamino)-1-(2,3,6-trichlorophenyl)propane-1,2-diol
CID 171859151
1-(2,5-dichlorophenyl)hexane-3,4-diol
CID 83931430
3-bromo-1-(2,3,6-trichlorophenyl)propane-1,2-diol
CID 171861198
3-sulfanyl-1-(2,3,6-trichlorophenyl)propane-1,2-diol
CID 170821094
2-(aminomethyl)-1-(2,6-dichlorophenyl)butan-1-ol
CID 65188015
4-bromo-1-(2-chloro-6-methylphenyl)butane-1,2-diol
CID 171891540
1-(2,6-dichlorophenyl)pentane-2,3-diol
CID 103454648
1-(2,3-dichlorophenyl)-5-methylhexan-3-ol
CID 107309467

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-4-[2,4-dichloro-3-[(1R,2R)-1,2-dihydroxybutyl]phenyl]-1-(2,6-dichlorophenyl)butane-1,2-diol?
The IUPAC name of (1S,2S)-4-[2,4-dichloro-3-[(1R,2R)-1,2-dihydroxybutyl]phenyl]-1-(2,6-dichlorophenyl)butane-1,2-diol (CID 126575211) is (1S,2S)-4-[2,4-dichloro-3-[(1R,2R)-1,2-dihydroxybutyl]phenyl]-1-(2,6-dichlorophenyl)butane-1,2-diol.
What is the SMILES notation for (1S,2S)-4-[2,4-dichloro-3-[(1R,2R)-1,2-dihydroxybutyl]phenyl]-1-(2,6-dichlorophenyl)butane-1,2-diol?
The canonical SMILES for (1S,2S)-4-[2,4-dichloro-3-[(1R,2R)-1,2-dihydroxybutyl]phenyl]-1-(2,6-dichlorophenyl)butane-1,2-diol is CC[C@@H](O)[C@H](O)c1c(Cl)ccc(CC[C@H](O)[C@@H](O)c2c(Cl)cccc2Cl)c1Cl.
What is the InChIKey of (1S,2S)-4-[2,4-dichloro-3-[(1R,2R)-1,2-dihydroxybutyl]phenyl]-1-(2,6-dichlorophenyl)butane-1,2-diol?
The InChIKey is GLZRAJCJUIJFFP-VVVONTASSA-N. The full InChI is InChI=1S/C20H22Cl4O4/c1-2-14(25)19(27)17-13(23)8-6-10(18(17)24)7-9-15(26)20(28)16-11(21)4-3-5-12(16)22/h3-6,8,14-15,19-20,25-28H,2,7,9H2,1H3/t14-,15+,19+,20-/m1/s1.
What are the key properties of (1S,2S)-4-[2,4-dichloro-3-[(1R,2R)-1,2-dihydroxybutyl]phenyl]-1-(2,6-dichlorophenyl)butane-1,2-diol?
(1S,2S)-4-[2,4-dichloro-3-[(1R,2R)-1,2-dihydroxybutyl]phenyl]-1-(2,6-dichlorophenyl)butane-1,2-diol has a molecular weight of 468.20 g/mol, XLogP of 5.13, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-4-[2,4-dichloro-3-[(1R,2R)-1,2-dihydroxybutyl]phenyl]-1-(2,6-dichlorophenyl)butane-1,2-diol is sourced from PubChem (CID 126575211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).