3-[4-(2,4-dichlorophenoxy)phenyl]butane-1,3-diol

C16H16Cl2O3 — CID 21322564

IUPAC3-[4-(2,4-dichlorophenoxy)phenyl]butane-1,3-diol
SMILESCC(O)(CCO)c1ccc(Oc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C16H16Cl2O3/c1-16(20,8-9-19)11-2-5-13(6-3-11)21-15-7-4-12(17)10-14(15)18/h2-7,10,19-20H,8-9H2,1H3
InChIKeyRUWLAQQNKCSFID-UHFFFAOYSA-N
MW327.21 g/mol
LogP4.38
Rot. Bonds5

About 3-[4-(2,4-dichlorophenoxy)phenyl]butane-1,3-diol

3-[4-(2,4-dichlorophenoxy)phenyl]butane-1,3-diol (PubChem CID 21322564) has the molecular formula C16H16Cl2O3 and a molecular weight of 327.21 g/mol. Its IUPAC name is 3-[4-(2,4-dichlorophenoxy)phenyl]butane-1,3-diol.

Molecular Properties

Compound Name3-[4-(2,4-dichlorophenoxy)phenyl]butane-1,3-diol
PubChem CID21322564
Molecular FormulaC16H16Cl2O3
Molecular Weight327.21 g/mol
Exact Mass326.05
IUPAC Name3-[4-(2,4-dichlorophenoxy)phenyl]butane-1,3-diol
SMILESCC(O)(CCO)c1ccc(Oc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C16H16Cl2O3/c1-16(20,8-9-19)11-2-5-13(6-3-11)21-15-7-4-12(17)10-14(15)18/h2-7,10,19-20H,8-9H2,1H3
InChIKeyRUWLAQQNKCSFID-UHFFFAOYSA-N
XLogP4.38
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.21
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2,4-dichlorophenoxy)phenoxy]propan-1-ol
CID 12804883
3-[4-(4-aminophenoxy)phenyl]butane-1,3-diol
CID 54340762
2-[4-(3-chlorophenoxy)phenyl]-4-fluorobutan-2-ol
CID 54436869
[4-(2,4-dichlorophenoxy)phenyl] propanoate
CID 67553768
1-(2,4-dichlorophenoxy)-2-phenylpropan-2-ol
CID 62373347
1-(4-tert-butylphenoxy)-2-chloro-4-(trifluoromethyl)benzene
CID 70799689
4-(bromomethyl)-1-(4-tert-butylphenoxy)-2-chlorobenzene
CID 107086858
methyl 4-(2,4-dichlorophenoxy)benzoate
CID 28911715
2,4-dichloro-1-(3,5-dimethoxyphenoxy)benzene
CID 102485149
5-chloro-2-(2,4-dichlorophenoxy)phenol;ethanol
CID 67724550
(2S)-2-[4-(2,4-dichlorophenoxy)phenoxy]butanoic acid
CID 67627355
3-[4-(2,4-dichlorophenoxy)phenyl]-N,N-dimethylpropan-1-amine
CID 170865611

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,4-dichlorophenoxy)phenyl]butane-1,3-diol?
The IUPAC name of 3-[4-(2,4-dichlorophenoxy)phenyl]butane-1,3-diol (CID 21322564) is 3-[4-(2,4-dichlorophenoxy)phenyl]butane-1,3-diol.
What is the SMILES notation for 3-[4-(2,4-dichlorophenoxy)phenyl]butane-1,3-diol?
The canonical SMILES for 3-[4-(2,4-dichlorophenoxy)phenyl]butane-1,3-diol is CC(O)(CCO)c1ccc(Oc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 3-[4-(2,4-dichlorophenoxy)phenyl]butane-1,3-diol?
The InChIKey is RUWLAQQNKCSFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2O3/c1-16(20,8-9-19)11-2-5-13(6-3-11)21-15-7-4-12(17)10-14(15)18/h2-7,10,19-20H,8-9H2,1H3.
What are the key properties of 3-[4-(2,4-dichlorophenoxy)phenyl]butane-1,3-diol?
3-[4-(2,4-dichlorophenoxy)phenyl]butane-1,3-diol has a molecular weight of 327.21 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,4-dichlorophenoxy)phenyl]butane-1,3-diol is sourced from PubChem (CID 21322564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).