1-(5-chloro-4-methyl-2-propoxyphenyl)heptane-3,4-diol

C17H27ClO3 — CID 83937827

IUPAC1-(5-chloro-4-methyl-2-propoxyphenyl)heptane-3,4-diol
SMILESCCCOc1cc(C)c(Cl)cc1CCC(O)C(O)CCC
InChIInChI=1S/C17H27ClO3/c1-4-6-15(19)16(20)8-7-13-11-14(18)12(3)10-17(13)21-9-5-2/h10-11,15-16,19-20H,4-9H2,1-3H3
InChIKeyRLOKVGPXUHKSSI-UHFFFAOYSA-N
MW314.85 g/mol
LogP3.89
Rot. Bonds9

About 1-(5-chloro-4-methyl-2-propoxyphenyl)heptane-3,4-diol

1-(5-chloro-4-methyl-2-propoxyphenyl)heptane-3,4-diol (PubChem CID 83937827) has the molecular formula C17H27ClO3 and a molecular weight of 314.85 g/mol. Its IUPAC name is 1-(5-chloro-4-methyl-2-propoxyphenyl)heptane-3,4-diol.

Molecular Properties

Compound Name1-(5-chloro-4-methyl-2-propoxyphenyl)heptane-3,4-diol
PubChem CID83937827
Molecular FormulaC17H27ClO3
Molecular Weight314.85 g/mol
Exact Mass314.16
IUPAC Name1-(5-chloro-4-methyl-2-propoxyphenyl)heptane-3,4-diol
SMILESCCCOc1cc(C)c(Cl)cc1CCC(O)C(O)CCC
InChIInChI=1S/C17H27ClO3/c1-4-6-15(19)16(20)8-7-13-11-14(18)12(3)10-17(13)21-9-5-2/h10-11,15-16,19-20H,4-9H2,1-3H3
InChIKeyRLOKVGPXUHKSSI-UHFFFAOYSA-N
XLogP3.89
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.85
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(5-chloro-4-methyl-2-propoxyphenyl)pentane-2,3-diol
CID 83937823
1-(5-chloro-2-methoxy-4-methylphenyl)heptane-3,4-diol
CID 83937570
6-(5-chloro-4-methyl-2-propoxyphenyl)-2-methylhexan-3-amine
CID 83937719
1-(5-fluoro-2-propoxyphenyl)heptane-3,4-diol
CID 83944242
5-(5-chloro-2-methoxy-4-methylphenyl)pentane-2,3-diol
CID 83937566
methyl 2-(5-chloro-4-methyl-2-propoxyphenyl)acetate
CID 82553246
3-(5-chloro-4-methyl-2-propoxyphenyl)-1-piperazin-1-ylpropan-1-one
CID 83937750
5-(5-chloro-4-methyl-2-propoxyphenyl)hexane-2,3-diol
CID 83937822
2-(aminomethyl)-4-(5-chloro-4-methyl-2-propoxyphenyl)-3-methylbutan-1-ol
CID 83937730
2-(aminomethyl)-4-(5-chloro-2-ethoxy-4-methylphenyl)butan-1-ol
CID 83937598
5-(5-chloro-2,4-diethoxyphenyl)pentane-2,3-diol
CID 83943497
3-(5-chloro-4-methyl-2-propoxyphenyl)-3-(methylamino)propan-1-ol
CID 83937747

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-4-methyl-2-propoxyphenyl)heptane-3,4-diol?
The IUPAC name of 1-(5-chloro-4-methyl-2-propoxyphenyl)heptane-3,4-diol (CID 83937827) is 1-(5-chloro-4-methyl-2-propoxyphenyl)heptane-3,4-diol.
What is the SMILES notation for 1-(5-chloro-4-methyl-2-propoxyphenyl)heptane-3,4-diol?
The canonical SMILES for 1-(5-chloro-4-methyl-2-propoxyphenyl)heptane-3,4-diol is CCCOc1cc(C)c(Cl)cc1CCC(O)C(O)CCC.
What is the InChIKey of 1-(5-chloro-4-methyl-2-propoxyphenyl)heptane-3,4-diol?
The InChIKey is RLOKVGPXUHKSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClO3/c1-4-6-15(19)16(20)8-7-13-11-14(18)12(3)10-17(13)21-9-5-2/h10-11,15-16,19-20H,4-9H2,1-3H3.
What are the key properties of 1-(5-chloro-4-methyl-2-propoxyphenyl)heptane-3,4-diol?
1-(5-chloro-4-methyl-2-propoxyphenyl)heptane-3,4-diol has a molecular weight of 314.85 g/mol, XLogP of 3.89, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-4-methyl-2-propoxyphenyl)heptane-3,4-diol is sourced from PubChem (CID 83937827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).