1-(5-chloro-2-methoxy-4-methylphenyl)heptane-3,4-diol

C15H23ClO3 — CID 83937570

IUPAC1-(5-chloro-2-methoxy-4-methylphenyl)heptane-3,4-diol
SMILESCCCC(O)C(O)CCc1cc(Cl)c(C)cc1OC
InChIInChI=1S/C15H23ClO3/c1-4-5-13(17)14(18)7-6-11-9-12(16)10(2)8-15(11)19-3/h8-9,13-14,17-18H,4-7H2,1-3H3
InChIKeyGDDSQRJHBWUTTO-UHFFFAOYSA-N
MW286.80 g/mol
LogP3.11
Rot. Bonds7

About 1-(5-chloro-2-methoxy-4-methylphenyl)heptane-3,4-diol

1-(5-chloro-2-methoxy-4-methylphenyl)heptane-3,4-diol (PubChem CID 83937570) has the molecular formula C15H23ClO3 and a molecular weight of 286.80 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxy-4-methylphenyl)heptane-3,4-diol.

Molecular Properties

Compound Name1-(5-chloro-2-methoxy-4-methylphenyl)heptane-3,4-diol
PubChem CID83937570
Molecular FormulaC15H23ClO3
Molecular Weight286.80 g/mol
Exact Mass286.13
IUPAC Name1-(5-chloro-2-methoxy-4-methylphenyl)heptane-3,4-diol
SMILESCCCC(O)C(O)CCc1cc(Cl)c(C)cc1OC
InChIInChI=1S/C15H23ClO3/c1-4-5-13(17)14(18)7-6-11-9-12(16)10(2)8-15(11)19-3/h8-9,13-14,17-18H,4-7H2,1-3H3
InChIKeyGDDSQRJHBWUTTO-UHFFFAOYSA-N
XLogP3.11
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.80
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(5-chloro-2-methoxy-4-methylphenyl)pentane-2,3-diol
CID 83937566
1-(5-chloro-4-methyl-2-propoxyphenyl)heptane-3,4-diol
CID 83937827
4-amino-1-(5-chloro-2,4-dimethoxyphenyl)heptan-3-ol
CID 83943375
4-(5-chloro-2-methoxy-4-methylphenyl)butan-2-amine
CID 82473812
5-(5-chloro-4-methyl-2-propoxyphenyl)pentane-2,3-diol
CID 83937823
1-(5-chloro-2-methoxy-4-methylphenyl)propan-2-ol
CID 117306080
6-(5-chloro-2-methoxy-4-methylphenyl)hexan-3-amine
CID 83937511
1-(5-chloro-2-methoxy-4-methylphenyl)heptan-4-one
CID 83937509
5-(5-chloro-2-methoxy-4-methylphenyl)pentan-1-ol
CID 98015509
1-chloro-5-(chloromethyl)-4-methoxy-2-methylbenzene
CID 82470034
2-amino-5-(5-chloro-2-methoxy-4-methylphenyl)pentanoic acid
CID 112519884
5-(5-chloro-2-methoxy-4-methylphenyl)pentan-2-one
CID 83937456

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxy-4-methylphenyl)heptane-3,4-diol?
The IUPAC name of 1-(5-chloro-2-methoxy-4-methylphenyl)heptane-3,4-diol (CID 83937570) is 1-(5-chloro-2-methoxy-4-methylphenyl)heptane-3,4-diol.
What is the SMILES notation for 1-(5-chloro-2-methoxy-4-methylphenyl)heptane-3,4-diol?
The canonical SMILES for 1-(5-chloro-2-methoxy-4-methylphenyl)heptane-3,4-diol is CCCC(O)C(O)CCc1cc(Cl)c(C)cc1OC.
What is the InChIKey of 1-(5-chloro-2-methoxy-4-methylphenyl)heptane-3,4-diol?
The InChIKey is GDDSQRJHBWUTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClO3/c1-4-5-13(17)14(18)7-6-11-9-12(16)10(2)8-15(11)19-3/h8-9,13-14,17-18H,4-7H2,1-3H3.
What are the key properties of 1-(5-chloro-2-methoxy-4-methylphenyl)heptane-3,4-diol?
1-(5-chloro-2-methoxy-4-methylphenyl)heptane-3,4-diol has a molecular weight of 286.80 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxy-4-methylphenyl)heptane-3,4-diol is sourced from PubChem (CID 83937570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).