2-[2-(3,5-dichloro-4-methoxyphenyl)ethyl]propane-1,3-diol

C12H16Cl2O3 — CID 83928638

IUPAC2-[2-(3,5-dichloro-4-methoxyphenyl)ethyl]propane-1,3-diol
SMILESCOc1c(Cl)cc(CCC(CO)CO)cc1Cl
InChIInChI=1S/C12H16Cl2O3/c1-17-12-10(13)4-8(5-11(12)14)2-3-9(6-15)7-16/h4-5,9,15-16H,2-3,6-7H2,1H3
InChIKeyVRNLARZLVLDLLH-UHFFFAOYSA-N
MW279.16 g/mol
LogP2.54
Rot. Bonds6

About 2-[2-(3,5-dichloro-4-methoxyphenyl)ethyl]propane-1,3-diol

2-[2-(3,5-dichloro-4-methoxyphenyl)ethyl]propane-1,3-diol (PubChem CID 83928638) has the molecular formula C12H16Cl2O3 and a molecular weight of 279.16 g/mol. Its IUPAC name is 2-[2-(3,5-dichloro-4-methoxyphenyl)ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-[2-(3,5-dichloro-4-methoxyphenyl)ethyl]propane-1,3-diol
PubChem CID83928638
Molecular FormulaC12H16Cl2O3
Molecular Weight279.16 g/mol
Exact Mass278.05
IUPAC Name2-[2-(3,5-dichloro-4-methoxyphenyl)ethyl]propane-1,3-diol
SMILESCOc1c(Cl)cc(CCC(CO)CO)cc1Cl
InChIInChI=1S/C12H16Cl2O3/c1-17-12-10(13)4-8(5-11(12)14)2-3-9(6-15)7-16/h4-5,9,15-16H,2-3,6-7H2,1H3
InChIKeyVRNLARZLVLDLLH-UHFFFAOYSA-N
XLogP2.54
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.16
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethyl]propane-1,3-diol
CID 83938580
1-amino-4-(3,5-dichloro-4-methoxyphenyl)butan-2-ol
CID 83928675
1-(3,5-dichloro-4-methoxyphenyl)heptan-4-amine
CID 83928598
3-(3-chloro-5-ethyl-4-methoxyphenyl)propan-1-ol
CID 117329608
2-[2-(3,5-dichloro-2-propoxyphenyl)ethyl]propane-1,3-diol
CID 83941330
2-(3-phenylpropyl)-5-(3,4,5-trimethoxyphenyl)pentan-1-ol
CID 22640074
O-[2-(3-chloro-4-methoxy-5-methylsulfanylphenyl)ethyl]hydroxylamine
CID 117372592
3-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]propan-1-ol
CID 117425053
5-(3,5-dichloro-4-methoxyphenyl)-4-methylpentan-2-one
CID 83928629
3-(3,5-dichloro-4-methoxyphenyl)-2-oxopropanoic acid
CID 82629782
2-amino-3-(3-chloro-5-fluoro-4-methoxyphenyl)propan-1-ol;hydrochloride
CID 170893643
3-(3-chloro-4-methoxy-5-propan-2-ylphenyl)propanal
CID 117354184

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dichloro-4-methoxyphenyl)ethyl]propane-1,3-diol?
The IUPAC name of 2-[2-(3,5-dichloro-4-methoxyphenyl)ethyl]propane-1,3-diol (CID 83928638) is 2-[2-(3,5-dichloro-4-methoxyphenyl)ethyl]propane-1,3-diol.
What is the SMILES notation for 2-[2-(3,5-dichloro-4-methoxyphenyl)ethyl]propane-1,3-diol?
The canonical SMILES for 2-[2-(3,5-dichloro-4-methoxyphenyl)ethyl]propane-1,3-diol is COc1c(Cl)cc(CCC(CO)CO)cc1Cl.
What is the InChIKey of 2-[2-(3,5-dichloro-4-methoxyphenyl)ethyl]propane-1,3-diol?
The InChIKey is VRNLARZLVLDLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2O3/c1-17-12-10(13)4-8(5-11(12)14)2-3-9(6-15)7-16/h4-5,9,15-16H,2-3,6-7H2,1H3.
What are the key properties of 2-[2-(3,5-dichloro-4-methoxyphenyl)ethyl]propane-1,3-diol?
2-[2-(3,5-dichloro-4-methoxyphenyl)ethyl]propane-1,3-diol has a molecular weight of 279.16 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dichloro-4-methoxyphenyl)ethyl]propane-1,3-diol is sourced from PubChem (CID 83928638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).