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

C16H25ClO3 — CID 83937694

IUPAC5-(5-chloro-2-ethoxy-4-methylphenyl)heptane-2,3-diol
SMILESCCOc1cc(C)c(Cl)cc1C(CC)CC(O)C(C)O
InChIInChI=1S/C16H25ClO3/c1-5-12(8-15(19)11(4)18)13-9-14(17)10(3)7-16(13)20-6-2/h7,9,11-12,15,18-19H,5-6,8H2,1-4H3
InChIKeyWXVDJYVROXQJCM-UHFFFAOYSA-N
MW300.83 g/mol
LogP3.67
Rot. Bonds7

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

5-(5-chloro-2-ethoxy-4-methylphenyl)heptane-2,3-diol (PubChem CID 83937694) has the molecular formula C16H25ClO3 and a molecular weight of 300.83 g/mol. Its IUPAC name is 5-(5-chloro-2-ethoxy-4-methylphenyl)heptane-2,3-diol.

Molecular Properties

Compound Name5-(5-chloro-2-ethoxy-4-methylphenyl)heptane-2,3-diol
PubChem CID83937694
Molecular FormulaC16H25ClO3
Molecular Weight300.83 g/mol
Exact Mass300.15
IUPAC Name5-(5-chloro-2-ethoxy-4-methylphenyl)heptane-2,3-diol
SMILESCCOc1cc(C)c(Cl)cc1C(CC)CC(O)C(C)O
InChIInChI=1S/C16H25ClO3/c1-5-12(8-15(19)11(4)18)13-9-14(17)10(3)7-16(13)20-6-2/h7,9,11-12,15,18-19H,5-6,8H2,1-4H3
InChIKeyWXVDJYVROXQJCM-UHFFFAOYSA-N
XLogP3.67
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.83
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(5-chloro-4-methyl-2-propoxyphenyl)hexane-2,3-diol
CID 83937822
5-(5-chloro-4-methyl-2-propoxyphenyl)heptan-2-amine
CID 83937769
5-(4-ethoxy-3-propan-2-ylphenyl)heptane-2,3-diol
CID 83935302
2-[2-(5-chloro-2-ethoxy-4-methylphenyl)propyl]propane-1,3-diamine
CID 83937594
2-[2-(5-chloro-2,4-diethoxyphenyl)butyl]propane-1,3-diamine
CID 83943408
3-amino-3-(5-chloro-2-ethoxy-4-methylphenyl)propanoic acid
CID 4021596
2-(aminomethyl)-4-(5-chloro-2-methoxy-4-methylphenyl)hexan-1-ol
CID 83937477
1-chloro-4-ethoxy-5-hept-4-yn-2-yl-2-methylbenzene
CID 83937656
6-(5-chloro-4-methyl-2-propoxyphenyl)octan-3-one
CID 83937736
2-amino-1-(5-chloro-2-ethoxy-4-methylphenyl)-4-(dimethylamino)butan-1-ol
CID 83937610
5-(3-chloro-6-ethoxy-2,4-dimethylphenyl)pentane-2,3-diol
CID 83937949
5-(2-chloro-4,5-dimethylphenyl)hexane-2,3-diol
CID 83931560

Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-2-ethoxy-4-methylphenyl)heptane-2,3-diol?
The IUPAC name of 5-(5-chloro-2-ethoxy-4-methylphenyl)heptane-2,3-diol (CID 83937694) is 5-(5-chloro-2-ethoxy-4-methylphenyl)heptane-2,3-diol.
What is the SMILES notation for 5-(5-chloro-2-ethoxy-4-methylphenyl)heptane-2,3-diol?
The canonical SMILES for 5-(5-chloro-2-ethoxy-4-methylphenyl)heptane-2,3-diol is CCOc1cc(C)c(Cl)cc1C(CC)CC(O)C(C)O.
What is the InChIKey of 5-(5-chloro-2-ethoxy-4-methylphenyl)heptane-2,3-diol?
The InChIKey is WXVDJYVROXQJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClO3/c1-5-12(8-15(19)11(4)18)13-9-14(17)10(3)7-16(13)20-6-2/h7,9,11-12,15,18-19H,5-6,8H2,1-4H3.
What are the key properties of 5-(5-chloro-2-ethoxy-4-methylphenyl)heptane-2,3-diol?
5-(5-chloro-2-ethoxy-4-methylphenyl)heptane-2,3-diol has a molecular weight of 300.83 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-2-ethoxy-4-methylphenyl)heptane-2,3-diol is sourced from PubChem (CID 83937694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).