methyl 7-(4-fluorophenyl)-7-(2-hydroxy-3,4-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)heptanoate

C26H33FO3 — CID 15125112

IUPACmethyl 7-(4-fluorophenyl)-7-(2-hydroxy-3,4-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)heptanoate
SMILESCOC(=O)CCCCCC(c1ccc(F)cc1)c1c(O)c(C)c(C)c2c1CCCC2
InChIInChI=1S/C26H33FO3/c1-17-18(2)26(29)25(23-11-8-7-9-21(17)23)22(19-13-15-20(27)16-14-19)10-5-4-6-12-24(28)30-3/h13-16,22,29H,4-12H2,1-3H3
InChIKeyHTZXHJAOFNIMTC-UHFFFAOYSA-N
MW412.55 g/mol
LogP6.28
Rot. Bonds8

About methyl 7-(4-fluorophenyl)-7-(2-hydroxy-3,4-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)heptanoate

methyl 7-(4-fluorophenyl)-7-(2-hydroxy-3,4-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)heptanoate (PubChem CID 15125112) has the molecular formula C26H33FO3 and a molecular weight of 412.55 g/mol. Its IUPAC name is methyl 7-(4-fluorophenyl)-7-(2-hydroxy-3,4-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)heptanoate.

Molecular Properties

Compound Namemethyl 7-(4-fluorophenyl)-7-(2-hydroxy-3,4-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)heptanoate
PubChem CID15125112
Molecular FormulaC26H33FO3
Molecular Weight412.55 g/mol
Exact Mass412.24
IUPAC Namemethyl 7-(4-fluorophenyl)-7-(2-hydroxy-3,4-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)heptanoate
SMILESCOC(=O)CCCCCC(c1ccc(F)cc1)c1c(O)c(C)c(C)c2c1CCCC2
InChIInChI=1S/C26H33FO3/c1-17-18(2)26(29)25(23-11-8-7-9-21(17)23)22(19-13-15-20(27)16-14-19)10-5-4-6-12-24(28)30-3/h13-16,22,29H,4-12H2,1-3H3
InChIKeyHTZXHJAOFNIMTC-UHFFFAOYSA-N
XLogP6.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.55
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-3,4-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)heptanoate?
The IUPAC name of methyl 7-(4-fluorophenyl)-7-(2-hydroxy-3,4-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)heptanoate (CID 15125112) is methyl 7-(4-fluorophenyl)-7-(2-hydroxy-3,4-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)heptanoate.
What is the SMILES notation for methyl 7-(4-fluorophenyl)-7-(2-hydroxy-3,4-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)heptanoate?
The canonical SMILES for methyl 7-(4-fluorophenyl)-7-(2-hydroxy-3,4-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)heptanoate is COC(=O)CCCCCC(c1ccc(F)cc1)c1c(O)c(C)c(C)c2c1CCCC2.
What is the InChIKey of methyl 7-(4-fluorophenyl)-7-(2-hydroxy-3,4-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)heptanoate?
The InChIKey is HTZXHJAOFNIMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FO3/c1-17-18(2)26(29)25(23-11-8-7-9-21(17)23)22(19-13-15-20(27)16-14-19)10-5-4-6-12-24(28)30-3/h13-16,22,29H,4-12H2,1-3H3.
What are the key properties of methyl 7-(4-fluorophenyl)-7-(2-hydroxy-3,4-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)heptanoate?
methyl 7-(4-fluorophenyl)-7-(2-hydroxy-3,4-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)heptanoate has a molecular weight of 412.55 g/mol, XLogP of 6.28, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(4-fluorophenyl)-7-(2-hydroxy-3,4-dimethyl-5,6,7,8-tetrahydronaphthalen-1-yl)heptanoate is sourced from PubChem (CID 15125112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).