[4-[(3R)-3-hydroxy-7-(4-methoxyphenyl)heptyl]phenyl] acetate

C22H28O4 — CID 46918951

IUPAC[4-[(3R)-3-hydroxy-7-(4-methoxyphenyl)heptyl]phenyl] acetate
SMILESCOc1ccc(CCCC[C@@H](O)CCc2ccc(OC(C)=O)cc2)cc1
InChIInChI=1S/C22H28O4/c1-17(23)26-22-15-10-19(11-16-22)7-12-20(24)6-4-3-5-18-8-13-21(25-2)14-9-18/h8-11,13-16,20,24H,3-7,12H2,1-2H3/t20-/m1/s1
InChIKeyLLRYMWKNPCHNRN-HXUWFJFHSA-N
MW356.46 g/mol
LogP4.33
Rot. Bonds10

About [4-[(3R)-3-hydroxy-7-(4-methoxyphenyl)heptyl]phenyl] acetate

[4-[(3R)-3-hydroxy-7-(4-methoxyphenyl)heptyl]phenyl] acetate (PubChem CID 46918951) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is [4-[(3R)-3-hydroxy-7-(4-methoxyphenyl)heptyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(3R)-3-hydroxy-7-(4-methoxyphenyl)heptyl]phenyl] acetate
PubChem CID46918951
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name[4-[(3R)-3-hydroxy-7-(4-methoxyphenyl)heptyl]phenyl] acetate
SMILESCOc1ccc(CCCC[C@@H](O)CCc2ccc(OC(C)=O)cc2)cc1
InChIInChI=1S/C22H28O4/c1-17(23)26-22-15-10-19(11-16-22)7-12-20(24)6-4-3-5-18-8-13-21(25-2)14-9-18/h8-11,13-16,20,24H,3-7,12H2,1-2H3/t20-/m1/s1
InChIKeyLLRYMWKNPCHNRN-HXUWFJFHSA-N
XLogP4.33
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[2-(4-methoxyphenyl)ethyl]phenyl] acetate
CID 22081615
1-(4-methoxyphenyl)nonan-3-ol
CID 65444716
7,7,7-trifluoro-1-(4-methoxyphenyl)heptan-3-ol
CID 115828386
(3R,5R)-1-(4-methoxyphenyl)undecane-3,5-diol
CID 154712075
1-(4-methoxyphenyl)oct-7-yn-3-ol
CID 115831828
(4-decylphenyl) acetate
CID 57064765
7-(4-hydroxyphenyl)-1-(4-methoxyphenyl)heptane-1,5-diol
CID 165355377
2-hydroxy-5-(4-methoxyphenyl)pentanoic acid
CID 23157957
ethyl (3R)-3-hydroxy-5-(4-methoxyphenyl)pentanoate
CID 10015086
[4-[2-[[2-(4-methoxyphenyl)ethyl-dimethylsilyl]oxy-dimethylsilyl]ethyl]phenyl] acetate
CID 59772013
[4-[[4-[4-[(4-methoxyphenyl)methyl]phenoxy]carbonyloxyphenyl]methyl]phenyl] acetate
CID 158229898
[4-[(3S)-3-aminopentyl]phenyl] acetate
CID 70393777

Frequently Asked Questions

What is the IUPAC name of [4-[(3R)-3-hydroxy-7-(4-methoxyphenyl)heptyl]phenyl] acetate?
The IUPAC name of [4-[(3R)-3-hydroxy-7-(4-methoxyphenyl)heptyl]phenyl] acetate (CID 46918951) is [4-[(3R)-3-hydroxy-7-(4-methoxyphenyl)heptyl]phenyl] acetate.
What is the SMILES notation for [4-[(3R)-3-hydroxy-7-(4-methoxyphenyl)heptyl]phenyl] acetate?
The canonical SMILES for [4-[(3R)-3-hydroxy-7-(4-methoxyphenyl)heptyl]phenyl] acetate is COc1ccc(CCCC[C@@H](O)CCc2ccc(OC(C)=O)cc2)cc1.
What is the InChIKey of [4-[(3R)-3-hydroxy-7-(4-methoxyphenyl)heptyl]phenyl] acetate?
The InChIKey is LLRYMWKNPCHNRN-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H28O4/c1-17(23)26-22-15-10-19(11-16-22)7-12-20(24)6-4-3-5-18-8-13-21(25-2)14-9-18/h8-11,13-16,20,24H,3-7,12H2,1-2H3/t20-/m1/s1.
What are the key properties of [4-[(3R)-3-hydroxy-7-(4-methoxyphenyl)heptyl]phenyl] acetate?
[4-[(3R)-3-hydroxy-7-(4-methoxyphenyl)heptyl]phenyl] acetate has a molecular weight of 356.46 g/mol, XLogP of 4.33, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3R)-3-hydroxy-7-(4-methoxyphenyl)heptyl]phenyl] acetate is sourced from PubChem (CID 46918951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).