methyl (7R)-7-(4-fluorophenyl)-7-(2-hydroxy-3,4,6-trimethylphenyl)heptanoate

C23H29FO3 — CID 10714337

IUPACmethyl (7R)-7-(4-fluorophenyl)-7-(2-hydroxy-3,4,6-trimethylphenyl)heptanoate
SMILESCOC(=O)CCCCC[C@H](c1ccc(F)cc1)c1c(C)cc(C)c(C)c1O
InChIInChI=1S/C23H29FO3/c1-15-14-16(2)22(23(26)17(15)3)20(18-10-12-19(24)13-11-18)8-6-5-7-9-21(25)27-4/h10-14,20,26H,5-9H2,1-4H3/t20-/m1/s1
InChIKeyIGCFZWAEUKRJAF-HXUWFJFHSA-N
MW372.48 g/mol
LogP5.71
Rot. Bonds8

About methyl (7R)-7-(4-fluorophenyl)-7-(2-hydroxy-3,4,6-trimethylphenyl)heptanoate

methyl (7R)-7-(4-fluorophenyl)-7-(2-hydroxy-3,4,6-trimethylphenyl)heptanoate (PubChem CID 10714337) has the molecular formula C23H29FO3 and a molecular weight of 372.48 g/mol. Its IUPAC name is methyl (7R)-7-(4-fluorophenyl)-7-(2-hydroxy-3,4,6-trimethylphenyl)heptanoate.

Molecular Properties

Compound Namemethyl (7R)-7-(4-fluorophenyl)-7-(2-hydroxy-3,4,6-trimethylphenyl)heptanoate
PubChem CID10714337
Molecular FormulaC23H29FO3
Molecular Weight372.48 g/mol
Exact Mass372.21
IUPAC Namemethyl (7R)-7-(4-fluorophenyl)-7-(2-hydroxy-3,4,6-trimethylphenyl)heptanoate
SMILESCOC(=O)CCCCC[C@H](c1ccc(F)cc1)c1c(C)cc(C)c(C)c1O
InChIInChI=1S/C23H29FO3/c1-15-14-16(2)22(23(26)17(15)3)20(18-10-12-19(24)13-11-18)8-6-5-7-9-21(25)27-4/h10-14,20,26H,5-9H2,1-4H3/t20-/m1/s1
InChIKeyIGCFZWAEUKRJAF-HXUWFJFHSA-N
XLogP5.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.48
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (7R)-7-(4-fluorophenyl)-7-(2-hydroxy-3,4,6-trimethylphenyl)heptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (7R)-7-(4-fluorophenyl)-7-(2-hydroxy-3,4,6-trimethylphenyl)heptanoate?
The IUPAC name of methyl (7R)-7-(4-fluorophenyl)-7-(2-hydroxy-3,4,6-trimethylphenyl)heptanoate (CID 10714337) is methyl (7R)-7-(4-fluorophenyl)-7-(2-hydroxy-3,4,6-trimethylphenyl)heptanoate.
What is the SMILES notation for methyl (7R)-7-(4-fluorophenyl)-7-(2-hydroxy-3,4,6-trimethylphenyl)heptanoate?
The canonical SMILES for methyl (7R)-7-(4-fluorophenyl)-7-(2-hydroxy-3,4,6-trimethylphenyl)heptanoate is COC(=O)CCCCC[C@H](c1ccc(F)cc1)c1c(C)cc(C)c(C)c1O.
What is the InChIKey of methyl (7R)-7-(4-fluorophenyl)-7-(2-hydroxy-3,4,6-trimethylphenyl)heptanoate?
The InChIKey is IGCFZWAEUKRJAF-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H29FO3/c1-15-14-16(2)22(23(26)17(15)3)20(18-10-12-19(24)13-11-18)8-6-5-7-9-21(25)27-4/h10-14,20,26H,5-9H2,1-4H3/t20-/m1/s1.
What are the key properties of methyl (7R)-7-(4-fluorophenyl)-7-(2-hydroxy-3,4,6-trimethylphenyl)heptanoate?
methyl (7R)-7-(4-fluorophenyl)-7-(2-hydroxy-3,4,6-trimethylphenyl)heptanoate has a molecular weight of 372.48 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7R)-7-(4-fluorophenyl)-7-(2-hydroxy-3,4,6-trimethylphenyl)heptanoate is sourced from PubChem (CID 10714337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).