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

C15H23ClO5 — CID 83925663

IUPAC4-(5-chloro-2,3,4-trimethoxyphenyl)hexane-1,2-diol
SMILESCCC(CC(O)CO)c1cc(Cl)c(OC)c(OC)c1OC
InChIInChI=1S/C15H23ClO5/c1-5-9(6-10(18)8-17)11-7-12(16)14(20-3)15(21-4)13(11)19-2/h7,9-10,17-18H,5-6,8H2,1-4H3
InChIKeyDRHYPJQJQXLDQK-UHFFFAOYSA-N
MW318.80 g/mol
LogP2.60
Rot. Bonds8

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

4-(5-chloro-2,3,4-trimethoxyphenyl)hexane-1,2-diol (PubChem CID 83925663) has the molecular formula C15H23ClO5 and a molecular weight of 318.80 g/mol. Its IUPAC name is 4-(5-chloro-2,3,4-trimethoxyphenyl)hexane-1,2-diol.

Molecular Properties

Compound Name4-(5-chloro-2,3,4-trimethoxyphenyl)hexane-1,2-diol
PubChem CID83925663
Molecular FormulaC15H23ClO5
Molecular Weight318.80 g/mol
Exact Mass318.12
IUPAC Name4-(5-chloro-2,3,4-trimethoxyphenyl)hexane-1,2-diol
SMILESCCC(CC(O)CO)c1cc(Cl)c(OC)c(OC)c1OC
InChIInChI=1S/C15H23ClO5/c1-5-9(6-10(18)8-17)11-7-12(16)14(20-3)15(21-4)13(11)19-2/h7,9-10,17-18H,5-6,8H2,1-4H3
InChIKeyDRHYPJQJQXLDQK-UHFFFAOYSA-N
XLogP2.60
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-chloro-4,5-dimethylphenyl)hexane-1,2-diol
CID 83931558
5-(5-chloro-2,3,4-trimethoxyphenyl)heptan-2-one
CID 83925579
2-(3,5-dichloro-2-methoxyphenyl)butan-1-ol
CID 116964127
4-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)hexane-1,2-diol
CID 83938916
1-amino-4-(5-chloro-2,3,4-trimethoxyphenyl)pentan-2-ol
CID 83925659
1-amino-4-(3,5-dichloro-4-methoxyphenyl)hexan-2-ol
CID 83928692
4-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hexane-1,2-diol
CID 83922318
4-(3,5-dichlorophenyl)hexane-1,2-diol
CID 83924877
3-(5-chloro-2,3,4-trimethoxyphenyl)hexanoic acid
CID 83957317
4-(2,3,6-trichlorophenyl)hexane-1,2-diol
CID 83925200
1-amino-4-(2-chloro-4-methoxyphenyl)hexan-2-ol
CID 83942504
4-(3,5-dimethylphenyl)hexane-1,2-diol
CID 83922430

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2,3,4-trimethoxyphenyl)hexane-1,2-diol?
The IUPAC name of 4-(5-chloro-2,3,4-trimethoxyphenyl)hexane-1,2-diol (CID 83925663) is 4-(5-chloro-2,3,4-trimethoxyphenyl)hexane-1,2-diol.
What is the SMILES notation for 4-(5-chloro-2,3,4-trimethoxyphenyl)hexane-1,2-diol?
The canonical SMILES for 4-(5-chloro-2,3,4-trimethoxyphenyl)hexane-1,2-diol is CCC(CC(O)CO)c1cc(Cl)c(OC)c(OC)c1OC.
What is the InChIKey of 4-(5-chloro-2,3,4-trimethoxyphenyl)hexane-1,2-diol?
The InChIKey is DRHYPJQJQXLDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClO5/c1-5-9(6-10(18)8-17)11-7-12(16)14(20-3)15(21-4)13(11)19-2/h7,9-10,17-18H,5-6,8H2,1-4H3.
What are the key properties of 4-(5-chloro-2,3,4-trimethoxyphenyl)hexane-1,2-diol?
4-(5-chloro-2,3,4-trimethoxyphenyl)hexane-1,2-diol has a molecular weight of 318.80 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2,3,4-trimethoxyphenyl)hexane-1,2-diol is sourced from PubChem (CID 83925663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).