2,2-dichloro-1-(3-methoxy-4-propan-2-yloxyphenyl)ethanol

C12H16Cl2O3 — CID 164892730

IUPAC2,2-dichloro-1-(3-methoxy-4-propan-2-yloxyphenyl)ethanol
SMILESCOc1cc(C(O)C(Cl)Cl)ccc1OC(C)C
InChIInChI=1S/C12H16Cl2O3/c1-7(2)17-9-5-4-8(6-10(9)16-3)11(15)12(13)14/h4-7,11-12,15H,1-3H3
InChIKeyLLHKQGXBUQPAMT-UHFFFAOYSA-N
MW279.16 g/mol
LogP3.32
Rot. Bonds5

About 2,2-dichloro-1-(3-methoxy-4-propan-2-yloxyphenyl)ethanol

2,2-dichloro-1-(3-methoxy-4-propan-2-yloxyphenyl)ethanol (PubChem CID 164892730) has the molecular formula C12H16Cl2O3 and a molecular weight of 279.16 g/mol. Its IUPAC name is 2,2-dichloro-1-(3-methoxy-4-propan-2-yloxyphenyl)ethanol.

Molecular Properties

Compound Name2,2-dichloro-1-(3-methoxy-4-propan-2-yloxyphenyl)ethanol
PubChem CID164892730
Molecular FormulaC12H16Cl2O3
Molecular Weight279.16 g/mol
Exact Mass278.05
IUPAC Name2,2-dichloro-1-(3-methoxy-4-propan-2-yloxyphenyl)ethanol
SMILESCOc1cc(C(O)C(Cl)Cl)ccc1OC(C)C
InChIInChI=1S/C12H16Cl2O3/c1-7(2)17-9-5-4-8(6-10(9)16-3)11(15)12(13)14/h4-7,11-12,15H,1-3H3
InChIKeyLLHKQGXBUQPAMT-UHFFFAOYSA-N
XLogP3.32
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.16
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2,2-dichloro-1-(3-methyl-4-propan-2-yloxyphenyl)ethanol
CID 164892670
2,2-dichloro-1-(4-fluoro-3-methoxyphenyl)ethanol
CID 164892453
1,2-bis(3,4-dimethoxyphenyl)ethane-1,2-diol
CID 11461770
(1S)-1-(3-methoxy-4-propan-2-yloxyphenyl)ethanamine
CID 30078360
2,2-dichloro-N-[[(2,2-dichloroacetyl)amino]-(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide
CID 5153648
(2R)-2-amino-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]propanamide
CID 119288204
N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-2,2-diphenylacetamide
CID 46440384
(1S)-1-(4-butan-2-yloxy-3-methoxyphenyl)ethanol
CID 63364627
2-iodo-N-[[(2-iodoacetyl)amino]-(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide
CID 5153649
4-bromo-2-methoxy-1-propan-2-yloxybenzene
CID 11149245
2,2-dichloro-N-[[(2,2-dichloroacetyl)amino]-(4-methoxy-3-propan-2-yloxyphenyl)methyl]acetamide
CID 18890069
(1R,2S)-1-amino-1-(3,4-dimethoxyphenyl)-3-methylbutan-2-ol
CID 171160772

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-1-(3-methoxy-4-propan-2-yloxyphenyl)ethanol?
The IUPAC name of 2,2-dichloro-1-(3-methoxy-4-propan-2-yloxyphenyl)ethanol (CID 164892730) is 2,2-dichloro-1-(3-methoxy-4-propan-2-yloxyphenyl)ethanol.
What is the SMILES notation for 2,2-dichloro-1-(3-methoxy-4-propan-2-yloxyphenyl)ethanol?
The canonical SMILES for 2,2-dichloro-1-(3-methoxy-4-propan-2-yloxyphenyl)ethanol is COc1cc(C(O)C(Cl)Cl)ccc1OC(C)C.
What is the InChIKey of 2,2-dichloro-1-(3-methoxy-4-propan-2-yloxyphenyl)ethanol?
The InChIKey is LLHKQGXBUQPAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2O3/c1-7(2)17-9-5-4-8(6-10(9)16-3)11(15)12(13)14/h4-7,11-12,15H,1-3H3.
What are the key properties of 2,2-dichloro-1-(3-methoxy-4-propan-2-yloxyphenyl)ethanol?
2,2-dichloro-1-(3-methoxy-4-propan-2-yloxyphenyl)ethanol has a molecular weight of 279.16 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-1-(3-methoxy-4-propan-2-yloxyphenyl)ethanol is sourced from PubChem (CID 164892730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).