methyl 7-(4-fluorophenyl)-7-[2-hydroxy-5-(methoxymethyl)-3,4,6-trimethylphenyl]heptanoate

C25H33FO4 — CID 15125127

IUPACmethyl 7-(4-fluorophenyl)-7-[2-hydroxy-5-(methoxymethyl)-3,4,6-trimethylphenyl]heptanoate
SMILESCOCc1c(C)c(C)c(O)c(C(CCCCCC(=O)OC)c2ccc(F)cc2)c1C
InChIInChI=1S/C25H33FO4/c1-16-17(2)25(28)24(18(3)22(16)15-29-4)21(19-11-13-20(26)14-12-19)9-7-6-8-10-23(27)30-5/h11-14,21,28H,6-10,15H2,1-5H3
InChIKeyJMFAUVBXFVRRSI-UHFFFAOYSA-N
MW416.53 g/mol
LogP5.86
Rot. Bonds10

About methyl 7-(4-fluorophenyl)-7-[2-hydroxy-5-(methoxymethyl)-3,4,6-trimethylphenyl]heptanoate

methyl 7-(4-fluorophenyl)-7-[2-hydroxy-5-(methoxymethyl)-3,4,6-trimethylphenyl]heptanoate (PubChem CID 15125127) has the molecular formula C25H33FO4 and a molecular weight of 416.53 g/mol. Its IUPAC name is methyl 7-(4-fluorophenyl)-7-[2-hydroxy-5-(methoxymethyl)-3,4,6-trimethylphenyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-(4-fluorophenyl)-7-[2-hydroxy-5-(methoxymethyl)-3,4,6-trimethylphenyl]heptanoate
PubChem CID15125127
Molecular FormulaC25H33FO4
Molecular Weight416.53 g/mol
Exact Mass416.24
IUPAC Namemethyl 7-(4-fluorophenyl)-7-[2-hydroxy-5-(methoxymethyl)-3,4,6-trimethylphenyl]heptanoate
SMILESCOCc1c(C)c(C)c(O)c(C(CCCCCC(=O)OC)c2ccc(F)cc2)c1C
InChIInChI=1S/C25H33FO4/c1-16-17(2)25(28)24(18(3)22(16)15-29-4)21(19-11-13-20(26)14-12-19)9-7-6-8-10-23(27)30-5/h11-14,21,28H,6-10,15H2,1-5H3
InChIKeyJMFAUVBXFVRRSI-UHFFFAOYSA-N
XLogP5.86
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.53
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-(4-fluorophenyl)-7-[2-hydroxy-5-(methoxymethyl)-3,4,6-trimethylphenyl]heptanoate?
The IUPAC name of methyl 7-(4-fluorophenyl)-7-[2-hydroxy-5-(methoxymethyl)-3,4,6-trimethylphenyl]heptanoate (CID 15125127) is methyl 7-(4-fluorophenyl)-7-[2-hydroxy-5-(methoxymethyl)-3,4,6-trimethylphenyl]heptanoate.
What is the SMILES notation for methyl 7-(4-fluorophenyl)-7-[2-hydroxy-5-(methoxymethyl)-3,4,6-trimethylphenyl]heptanoate?
The canonical SMILES for methyl 7-(4-fluorophenyl)-7-[2-hydroxy-5-(methoxymethyl)-3,4,6-trimethylphenyl]heptanoate is COCc1c(C)c(C)c(O)c(C(CCCCCC(=O)OC)c2ccc(F)cc2)c1C.
What is the InChIKey of methyl 7-(4-fluorophenyl)-7-[2-hydroxy-5-(methoxymethyl)-3,4,6-trimethylphenyl]heptanoate?
The InChIKey is JMFAUVBXFVRRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FO4/c1-16-17(2)25(28)24(18(3)22(16)15-29-4)21(19-11-13-20(26)14-12-19)9-7-6-8-10-23(27)30-5/h11-14,21,28H,6-10,15H2,1-5H3.
What are the key properties of methyl 7-(4-fluorophenyl)-7-[2-hydroxy-5-(methoxymethyl)-3,4,6-trimethylphenyl]heptanoate?
methyl 7-(4-fluorophenyl)-7-[2-hydroxy-5-(methoxymethyl)-3,4,6-trimethylphenyl]heptanoate has a molecular weight of 416.53 g/mol, XLogP of 5.86, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(4-fluorophenyl)-7-[2-hydroxy-5-(methoxymethyl)-3,4,6-trimethylphenyl]heptanoate is sourced from PubChem (CID 15125127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).