2-[(5-chloro-2-methoxyphenyl)methyl]-2-methylpropane-1,3-diol

C12H17ClO3 — CID 79016756

IUPAC2-[(5-chloro-2-methoxyphenyl)methyl]-2-methylpropane-1,3-diol
SMILESCOc1ccc(Cl)cc1CC(C)(CO)CO
InChIInChI=1S/C12H17ClO3/c1-12(7-14,8-15)6-9-5-10(13)3-4-11(9)16-2/h3-5,14-15H,6-8H2,1-2H3
InChIKeySTAHVMDOQLTTGE-UHFFFAOYSA-N
MW244.72 g/mol
LogP1.88
Rot. Bonds5

About 2-[(5-chloro-2-methoxyphenyl)methyl]-2-methylpropane-1,3-diol

2-[(5-chloro-2-methoxyphenyl)methyl]-2-methylpropane-1,3-diol (PubChem CID 79016756) has the molecular formula C12H17ClO3 and a molecular weight of 244.72 g/mol. Its IUPAC name is 2-[(5-chloro-2-methoxyphenyl)methyl]-2-methylpropane-1,3-diol.

Molecular Properties

Compound Name2-[(5-chloro-2-methoxyphenyl)methyl]-2-methylpropane-1,3-diol
PubChem CID79016756
Molecular FormulaC12H17ClO3
Molecular Weight244.72 g/mol
Exact Mass244.09
IUPAC Name2-[(5-chloro-2-methoxyphenyl)methyl]-2-methylpropane-1,3-diol
SMILESCOc1ccc(Cl)cc1CC(C)(CO)CO
InChIInChI=1S/C12H17ClO3/c1-12(7-14,8-15)6-9-5-10(13)3-4-11(9)16-2/h3-5,14-15H,6-8H2,1-2H3
InChIKeySTAHVMDOQLTTGE-UHFFFAOYSA-N
XLogP1.88
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.72
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-chloro-2-methoxyphenyl)-2-cyclopropyl-2-methylpropan-1-ol
CID 83151151
1-(5-chloro-2-methoxyphenyl)-2,3-dimethylpentan-2-ol
CID 65146328
1-(5-chloro-2-methoxyphenyl)-2-methylpentan-2-ol
CID 80557519
4-chloro-2-[(5-chloro-2-methoxyphenyl)methyl]-1-methoxybenzene
CID 626547
1-(5-chloro-2-methoxyphenyl)-2,3-dimethylpentan-2-amine
CID 62621102
2-[(5-chloro-2-methoxyphenyl)methyl]-2-ethylhexan-1-ol
CID 66059544
3-[(5-chloro-2-methoxyphenyl)methylamino]-2-methylpropane-1,2-diol
CID 66170017
1-(5-chloro-2-methoxyphenyl)-3,3-dimethylbutan-2-ol
CID 62606334
1-(5-chloro-2-methoxyphenyl)-3,4,4-trimethylpentan-2-ol
CID 114270657
4-(5-chloro-2-methoxyphenyl)butan-1-ol
CID 64513423
3-(5-chloro-2-methoxyphenyl)-2-cyclopropyl-2-methylpropanoic acid
CID 83148269
4-chloro-2-(fluoromethyl)-1-methoxybenzene
CID 142810663

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-methoxyphenyl)methyl]-2-methylpropane-1,3-diol?
The IUPAC name of 2-[(5-chloro-2-methoxyphenyl)methyl]-2-methylpropane-1,3-diol (CID 79016756) is 2-[(5-chloro-2-methoxyphenyl)methyl]-2-methylpropane-1,3-diol.
What is the SMILES notation for 2-[(5-chloro-2-methoxyphenyl)methyl]-2-methylpropane-1,3-diol?
The canonical SMILES for 2-[(5-chloro-2-methoxyphenyl)methyl]-2-methylpropane-1,3-diol is COc1ccc(Cl)cc1CC(C)(CO)CO.
What is the InChIKey of 2-[(5-chloro-2-methoxyphenyl)methyl]-2-methylpropane-1,3-diol?
The InChIKey is STAHVMDOQLTTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO3/c1-12(7-14,8-15)6-9-5-10(13)3-4-11(9)16-2/h3-5,14-15H,6-8H2,1-2H3.
What are the key properties of 2-[(5-chloro-2-methoxyphenyl)methyl]-2-methylpropane-1,3-diol?
2-[(5-chloro-2-methoxyphenyl)methyl]-2-methylpropane-1,3-diol has a molecular weight of 244.72 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-methoxyphenyl)methyl]-2-methylpropane-1,3-diol is sourced from PubChem (CID 79016756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).