5-(5-chloro-2-methoxy-4-methylphenyl)pentane-2,3-diol

C13H19ClO3 — CID 83937566

IUPAC5-(5-chloro-2-methoxy-4-methylphenyl)pentane-2,3-diol
SMILESCOc1cc(C)c(Cl)cc1CCC(O)C(C)O
InChIInChI=1S/C13H19ClO3/c1-8-6-13(17-3)10(7-11(8)14)4-5-12(16)9(2)15/h6-7,9,12,15-16H,4-5H2,1-3H3
InChIKeyFQCKAXBCDHUAGD-UHFFFAOYSA-N
MW258.74 g/mol
LogP2.33
Rot. Bonds5

About 5-(5-chloro-2-methoxy-4-methylphenyl)pentane-2,3-diol

5-(5-chloro-2-methoxy-4-methylphenyl)pentane-2,3-diol (PubChem CID 83937566) has the molecular formula C13H19ClO3 and a molecular weight of 258.74 g/mol. Its IUPAC name is 5-(5-chloro-2-methoxy-4-methylphenyl)pentane-2,3-diol.

Molecular Properties

Compound Name5-(5-chloro-2-methoxy-4-methylphenyl)pentane-2,3-diol
PubChem CID83937566
Molecular FormulaC13H19ClO3
Molecular Weight258.74 g/mol
Exact Mass258.10
IUPAC Name5-(5-chloro-2-methoxy-4-methylphenyl)pentane-2,3-diol
SMILESCOc1cc(C)c(Cl)cc1CCC(O)C(C)O
InChIInChI=1S/C13H19ClO3/c1-8-6-13(17-3)10(7-11(8)14)4-5-12(16)9(2)15/h6-7,9,12,15-16H,4-5H2,1-3H3
InChIKeyFQCKAXBCDHUAGD-UHFFFAOYSA-N
XLogP2.33
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.74
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-chloro-2-methoxy-4-methylphenyl)heptane-3,4-diol
CID 83937570
5-(5-chloro-4-methyl-2-propoxyphenyl)pentane-2,3-diol
CID 83937823
4-(5-chloro-2-methoxy-4-methylphenyl)butan-2-amine
CID 82473812
1-(5-chloro-2-methoxy-4-methylphenyl)propan-2-ol
CID 117306080
5-(5-chloro-2,4-diethoxyphenyl)pentane-2,3-diol
CID 83943497
1-(5-chloro-4-methyl-2-propoxyphenyl)heptane-3,4-diol
CID 83937827
5-(5-chloro-2-methoxy-4-methylphenyl)pentan-1-ol
CID 98015509
1-chloro-5-(chloromethyl)-4-methoxy-2-methylbenzene
CID 82470034
5-(3,5-dichloro-2-methoxyphenyl)pentane-2,3-diol
CID 83941161
5-(3-chloro-4-methoxyphenyl)pentane-2,3-diol
CID 83928573
6-(5-chloro-2-methoxy-4-methylphenyl)hexan-3-amine
CID 83937511
2-amino-5-(5-chloro-2-methoxy-4-methylphenyl)pentanoic acid
CID 112519884

Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-2-methoxy-4-methylphenyl)pentane-2,3-diol?
The IUPAC name of 5-(5-chloro-2-methoxy-4-methylphenyl)pentane-2,3-diol (CID 83937566) is 5-(5-chloro-2-methoxy-4-methylphenyl)pentane-2,3-diol.
What is the SMILES notation for 5-(5-chloro-2-methoxy-4-methylphenyl)pentane-2,3-diol?
The canonical SMILES for 5-(5-chloro-2-methoxy-4-methylphenyl)pentane-2,3-diol is COc1cc(C)c(Cl)cc1CCC(O)C(C)O.
What is the InChIKey of 5-(5-chloro-2-methoxy-4-methylphenyl)pentane-2,3-diol?
The InChIKey is FQCKAXBCDHUAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO3/c1-8-6-13(17-3)10(7-11(8)14)4-5-12(16)9(2)15/h6-7,9,12,15-16H,4-5H2,1-3H3.
What are the key properties of 5-(5-chloro-2-methoxy-4-methylphenyl)pentane-2,3-diol?
5-(5-chloro-2-methoxy-4-methylphenyl)pentane-2,3-diol has a molecular weight of 258.74 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-2-methoxy-4-methylphenyl)pentane-2,3-diol is sourced from PubChem (CID 83937566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).