1-(3-chloro-6-methoxy-2,4-dimethylphenyl)propane-1,3-diol

C12H17ClO3 — CID 82294523

IUPAC1-(3-chloro-6-methoxy-2,4-dimethylphenyl)propane-1,3-diol
SMILESCOc1cc(C)c(Cl)c(C)c1C(O)CCO
InChIInChI=1S/C12H17ClO3/c1-7-6-10(16-3)11(8(2)12(7)13)9(15)4-5-14/h6,9,14-15H,4-5H2,1-3H3
InChIKeyKPMIXYBXFPACMP-UHFFFAOYSA-N
MW244.72 g/mol
LogP2.38
Rot. Bonds4

About 1-(3-chloro-6-methoxy-2,4-dimethylphenyl)propane-1,3-diol

1-(3-chloro-6-methoxy-2,4-dimethylphenyl)propane-1,3-diol (PubChem CID 82294523) has the molecular formula C12H17ClO3 and a molecular weight of 244.72 g/mol. Its IUPAC name is 1-(3-chloro-6-methoxy-2,4-dimethylphenyl)propane-1,3-diol.

Molecular Properties

Compound Name1-(3-chloro-6-methoxy-2,4-dimethylphenyl)propane-1,3-diol
PubChem CID82294523
Molecular FormulaC12H17ClO3
Molecular Weight244.72 g/mol
Exact Mass244.09
IUPAC Name1-(3-chloro-6-methoxy-2,4-dimethylphenyl)propane-1,3-diol
SMILESCOc1cc(C)c(Cl)c(C)c1C(O)CCO
InChIInChI=1S/C12H17ClO3/c1-7-6-10(16-3)11(8(2)12(7)13)9(15)4-5-14/h6,9,14-15H,4-5H2,1-3H3
InChIKeyKPMIXYBXFPACMP-UHFFFAOYSA-N
XLogP2.38
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.72
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-1-(3-chloro-6-methoxy-2,4-dimethylphenyl)ethanamine
CID 116937561
1-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2-(methylamino)propan-1-ol
CID 82300220
3-(3-chloro-6-methoxy-2,4-dimethylphenyl)-3-(dimethylamino)-2-methylpropan-1-ol
CID 83938113
2-chloro-1-(3-chloro-6-methoxy-2,4-dimethylphenyl)-N-methylethanamine
CID 116952629
2-amino-1-(3-chloro-4-methoxy-2,6-dimethylphenyl)ethanol
CID 84693134
4-chloro-2-[(Z)-hept-5-en-3-yl]-1-methoxy-3,5-dimethylbenzene
CID 83938156
3-amino-1-(3-chloro-2-methoxy-4,6-dimethylphenyl)propan-1-ol
CID 84704189
3-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2-methylbutanethioamide
CID 83938124
2-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2-(methylamino)acetic acid
CID 82483238
2-(3-chloro-6-methoxy-2,4-dimethylphenyl)propanehydrazide
CID 116843880
3-amino-3-(3-chloro-6-methoxy-2,4-dimethylphenyl)-2,2-dimethylpropanenitrile
CID 116940407
2-chloro-1-(5-chloro-2-methoxy-4-methylphenyl)ethanol
CID 116863542

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-6-methoxy-2,4-dimethylphenyl)propane-1,3-diol?
The IUPAC name of 1-(3-chloro-6-methoxy-2,4-dimethylphenyl)propane-1,3-diol (CID 82294523) is 1-(3-chloro-6-methoxy-2,4-dimethylphenyl)propane-1,3-diol.
What is the SMILES notation for 1-(3-chloro-6-methoxy-2,4-dimethylphenyl)propane-1,3-diol?
The canonical SMILES for 1-(3-chloro-6-methoxy-2,4-dimethylphenyl)propane-1,3-diol is COc1cc(C)c(Cl)c(C)c1C(O)CCO.
What is the InChIKey of 1-(3-chloro-6-methoxy-2,4-dimethylphenyl)propane-1,3-diol?
The InChIKey is KPMIXYBXFPACMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO3/c1-7-6-10(16-3)11(8(2)12(7)13)9(15)4-5-14/h6,9,14-15H,4-5H2,1-3H3.
What are the key properties of 1-(3-chloro-6-methoxy-2,4-dimethylphenyl)propane-1,3-diol?
1-(3-chloro-6-methoxy-2,4-dimethylphenyl)propane-1,3-diol has a molecular weight of 244.72 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-6-methoxy-2,4-dimethylphenyl)propane-1,3-diol is sourced from PubChem (CID 82294523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).