(3-chloro-4,5-dimethoxyphenyl)-(oxolan-3-yl)methanol

C13H17ClO4 — CID 63563606

IUPAC(3-chloro-4,5-dimethoxyphenyl)-(oxolan-3-yl)methanol
SMILESCOc1cc(C(O)C2CCOC2)cc(Cl)c1OC
InChIInChI=1S/C13H17ClO4/c1-16-11-6-9(5-10(14)13(11)17-2)12(15)8-3-4-18-7-8/h5-6,8,12,15H,3-4,7H2,1-2H3
InChIKeyFGEPHUHGYJBYLQ-UHFFFAOYSA-N
MW272.73 g/mol
LogP2.43
Rot. Bonds4

About (3-chloro-4,5-dimethoxyphenyl)-(oxolan-3-yl)methanol

(3-chloro-4,5-dimethoxyphenyl)-(oxolan-3-yl)methanol (PubChem CID 63563606) has the molecular formula C13H17ClO4 and a molecular weight of 272.73 g/mol. Its IUPAC name is (3-chloro-4,5-dimethoxyphenyl)-(oxolan-3-yl)methanol.

Molecular Properties

Compound Name(3-chloro-4,5-dimethoxyphenyl)-(oxolan-3-yl)methanol
PubChem CID63563606
Molecular FormulaC13H17ClO4
Molecular Weight272.73 g/mol
Exact Mass272.08
IUPAC Name(3-chloro-4,5-dimethoxyphenyl)-(oxolan-3-yl)methanol
SMILESCOc1cc(C(O)C2CCOC2)cc(Cl)c1OC
InChIInChI=1S/C13H17ClO4/c1-16-11-6-9(5-10(14)13(11)17-2)12(15)8-3-4-18-7-8/h5-6,8,12,15H,3-4,7H2,1-2H3
InChIKeyFGEPHUHGYJBYLQ-UHFFFAOYSA-N
XLogP2.43
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-chloro-4,5-dimethoxyphenyl)-cyclopentylmethanol
CID 54878443
(3-chloro-4,5-dimethoxyphenyl)-cycloheptylmethanol
CID 82931298
(3,5-dichlorophenyl)-(oxolan-3-yl)methanol
CID 63899921
(3-chloro-4-methoxyphenyl)-(oxolan-3-yl)methanamine
CID 61270663
(4-chloro-2-methoxyphenyl)-(oxolan-3-yl)methanol
CID 115798171
oxolan-3-yl-(2,4,5-trimethoxyphenyl)methanol
CID 63896019
cyclohexyl-(3,4,5-trimethoxyphenyl)methanol
CID 63895814
4-[(R)-amino(oxan-4-yl)methyl]-2-chloro-6-methoxyphenol
CID 171251488
3-[bromo-(3-chloro-4-methoxyphenyl)methyl]oxolane
CID 61277302
oxan-3-yl-(3,4,5-trimethoxyphenyl)methanamine
CID 107139267
1-(3-chloro-4,5-dimethoxyphenyl)-2-cyclopropyl-N-methylethanamine
CID 64906585
(3,4-dimethoxyphenyl)-(oxolan-3-yl)methanamine
CID 61271784

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4,5-dimethoxyphenyl)-(oxolan-3-yl)methanol?
The IUPAC name of (3-chloro-4,5-dimethoxyphenyl)-(oxolan-3-yl)methanol (CID 63563606) is (3-chloro-4,5-dimethoxyphenyl)-(oxolan-3-yl)methanol.
What is the SMILES notation for (3-chloro-4,5-dimethoxyphenyl)-(oxolan-3-yl)methanol?
The canonical SMILES for (3-chloro-4,5-dimethoxyphenyl)-(oxolan-3-yl)methanol is COc1cc(C(O)C2CCOC2)cc(Cl)c1OC.
What is the InChIKey of (3-chloro-4,5-dimethoxyphenyl)-(oxolan-3-yl)methanol?
The InChIKey is FGEPHUHGYJBYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO4/c1-16-11-6-9(5-10(14)13(11)17-2)12(15)8-3-4-18-7-8/h5-6,8,12,15H,3-4,7H2,1-2H3.
What are the key properties of (3-chloro-4,5-dimethoxyphenyl)-(oxolan-3-yl)methanol?
(3-chloro-4,5-dimethoxyphenyl)-(oxolan-3-yl)methanol has a molecular weight of 272.73 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4,5-dimethoxyphenyl)-(oxolan-3-yl)methanol is sourced from PubChem (CID 63563606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).