2-(3,5-dichlorophenoxy)-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol

C16H16Cl2O5 — CID 102053672

IUPAC2-(3,5-dichlorophenoxy)-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
SMILESCOc1cc(C(O)C(CO)Oc2cc(Cl)cc(Cl)c2)ccc1O
InChIInChI=1S/C16H16Cl2O5/c1-22-14-4-9(2-3-13(14)20)16(21)15(8-19)23-12-6-10(17)5-11(18)7-12/h2-7,15-16,19-21H,8H2,1H3
InChIKeyGKNPDBFMKRUEJS-UHFFFAOYSA-N
MW359.21 g/mol
LogP3.18
Rot. Bonds6

About 2-(3,5-dichlorophenoxy)-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol

2-(3,5-dichlorophenoxy)-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol (PubChem CID 102053672) has the molecular formula C16H16Cl2O5 and a molecular weight of 359.21 g/mol. Its IUPAC name is 2-(3,5-dichlorophenoxy)-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol.

Molecular Properties

Compound Name2-(3,5-dichlorophenoxy)-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
PubChem CID102053672
Molecular FormulaC16H16Cl2O5
Molecular Weight359.21 g/mol
Exact Mass358.04
IUPAC Name2-(3,5-dichlorophenoxy)-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
SMILESCOc1cc(C(O)C(CO)Oc2cc(Cl)cc(Cl)c2)ccc1O
InChIInChI=1S/C16H16Cl2O5/c1-22-14-4-9(2-3-13(14)20)16(21)15(8-19)23-12-6-10(17)5-11(18)7-12/h2-7,15-16,19-21H,8H2,1H3
InChIKeyGKNPDBFMKRUEJS-UHFFFAOYSA-N
XLogP3.18
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.21
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)phenoxy]propane-1,3-diol
CID 162964264
2-[4-[2-[4-[1,3-dihydroxy-2-(2-methoxyphenoxy)propyl]-2-methoxyphenoxy]-1,3-dihydroxypropyl]-2-methoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
CID 132938044
(1S,2R)-2-[4-[(1S,2R)-2-[4-[(1S,2R)-2-[4-(1,3-dihydroxypropyl)-2-methoxyphenoxy]-1,3-dihydroxypropyl]-2-methoxyphenoxy]-1,3-dihydroxypropyl]-2-methoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
CID 10557230
(1R)-1,2-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
CID 56838657
(1S,2R)-2-[4-[(2S)-2,3-dihydroxypropyl]-2,6-dimethoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
CID 163186315
2-[4-(2,3-dihydroxypropyl)-2,6-dimethoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
CID 162997031
(1S,2S)-2-[4-[(1S,2R)-1-ethoxy-3-hydroxy-2-(4-hydroxy-3-methoxyphenyl)propyl]-2-methoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
CID 134138216
(1R,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)-2-methylphenoxy]propane-1,3-diol
CID 163017391
3-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid
CID 75614514
(1S,2R)-1,2-bis(4-hydroxy-3-methoxyphenyl)butane-1,4-diol
CID 10664426
4-[1,3-dihydroxy-2-[4-[4-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)butyl]-2-methoxyphenoxy]propyl]benzene-1,2-diol
CID 163702923
methyl 3-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoate
CID 73076228

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichlorophenoxy)-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol?
The IUPAC name of 2-(3,5-dichlorophenoxy)-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol (CID 102053672) is 2-(3,5-dichlorophenoxy)-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol.
What is the SMILES notation for 2-(3,5-dichlorophenoxy)-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol?
The canonical SMILES for 2-(3,5-dichlorophenoxy)-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol is COc1cc(C(O)C(CO)Oc2cc(Cl)cc(Cl)c2)ccc1O.
What is the InChIKey of 2-(3,5-dichlorophenoxy)-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol?
The InChIKey is GKNPDBFMKRUEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2O5/c1-22-14-4-9(2-3-13(14)20)16(21)15(8-19)23-12-6-10(17)5-11(18)7-12/h2-7,15-16,19-21H,8H2,1H3.
What are the key properties of 2-(3,5-dichlorophenoxy)-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol?
2-(3,5-dichlorophenoxy)-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol has a molecular weight of 359.21 g/mol, XLogP of 3.18, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichlorophenoxy)-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol is sourced from PubChem (CID 102053672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).