3-chloro-1-(2,4,5-trimethoxyphenyl)propane-1,2-diol

C12H17ClO5 — CID 171863317

IUPAC3-chloro-1-(2,4,5-trimethoxyphenyl)propane-1,2-diol
SMILESCOc1cc(OC)c(C(O)C(O)CCl)cc1OC
InChIInChI=1S/C12H17ClO5/c1-16-9-5-11(18-3)10(17-2)4-7(9)12(15)8(14)6-13/h4-5,8,12,14-15H,6H2,1-3H3
InChIKeyGTIFKHZCUAMUNT-UHFFFAOYSA-N
MW276.72 g/mol
LogP1.35
Rot. Bonds6

About 3-chloro-1-(2,4,5-trimethoxyphenyl)propane-1,2-diol

3-chloro-1-(2,4,5-trimethoxyphenyl)propane-1,2-diol (PubChem CID 171863317) has the molecular formula C12H17ClO5 and a molecular weight of 276.72 g/mol. Its IUPAC name is 3-chloro-1-(2,4,5-trimethoxyphenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-chloro-1-(2,4,5-trimethoxyphenyl)propane-1,2-diol
PubChem CID171863317
Molecular FormulaC12H17ClO5
Molecular Weight276.72 g/mol
Exact Mass276.08
IUPAC Name3-chloro-1-(2,4,5-trimethoxyphenyl)propane-1,2-diol
SMILESCOc1cc(OC)c(C(O)C(O)CCl)cc1OC
InChIInChI=1S/C12H17ClO5/c1-16-9-5-11(18-3)10(17-2)4-7(9)12(15)8(14)6-13/h4-5,8,12,14-15H,6H2,1-3H3
InChIKeyGTIFKHZCUAMUNT-UHFFFAOYSA-N
XLogP1.35
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.72
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-1-(2-fluoro-4,5-dimethoxyphenyl)propane-1,2-diol
CID 171863279
5-(3-chloro-1,2-dihydroxypropyl)-3-methoxybenzene-1,2-diol
CID 171863361
2-methoxy-1-(2,4,5-trimethoxyphenyl)propan-1-ol
CID 162953882
2-[3-(3-chloro-1,2-dihydroxypropyl)-4-methoxyphenyl]acetic acid
CID 171862925
3-amino-2-methyl-1-(2,4,5-trimethoxyphenyl)propan-1-ol
CID 65190714
3-chloro-1-(4-methoxy-3-pyridinyl)propane-1,2-diol
CID 171861827
3-chloro-1-(3,5-difluoro-2-methoxyphenyl)propane-1,2-diol
CID 171862381
(1R)-1-(2,4,5-trimethoxyphenyl)ethanol
CID 163198569
(1R)-2-amino-1-(2,4,5-trimethoxyphenyl)ethanol
CID 28743465
3-chloro-1-[2-(dimethoxymethyl)phenyl]propane-1,2-diol
CID 171862593
3-chloro-1-(6-methoxy-4-methyl-3-pyridinyl)propane-1,2-diol
CID 171862158
3-chloro-1-(3,5-dimethoxyphenyl)propane-1,2-diol
CID 171862328

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(2,4,5-trimethoxyphenyl)propane-1,2-diol?
The IUPAC name of 3-chloro-1-(2,4,5-trimethoxyphenyl)propane-1,2-diol (CID 171863317) is 3-chloro-1-(2,4,5-trimethoxyphenyl)propane-1,2-diol.
What is the SMILES notation for 3-chloro-1-(2,4,5-trimethoxyphenyl)propane-1,2-diol?
The canonical SMILES for 3-chloro-1-(2,4,5-trimethoxyphenyl)propane-1,2-diol is COc1cc(OC)c(C(O)C(O)CCl)cc1OC.
What is the InChIKey of 3-chloro-1-(2,4,5-trimethoxyphenyl)propane-1,2-diol?
The InChIKey is GTIFKHZCUAMUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO5/c1-16-9-5-11(18-3)10(17-2)4-7(9)12(15)8(14)6-13/h4-5,8,12,14-15H,6H2,1-3H3.
What are the key properties of 3-chloro-1-(2,4,5-trimethoxyphenyl)propane-1,2-diol?
3-chloro-1-(2,4,5-trimethoxyphenyl)propane-1,2-diol has a molecular weight of 276.72 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(2,4,5-trimethoxyphenyl)propane-1,2-diol is sourced from PubChem (CID 171863317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).