2,2,6,6-tetrabutyl-4-[5-(4-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-5-hydroxypyran-3-one

C36H48ClFO3 — CID 153410467

IUPAC2,2,6,6-tetrabutyl-4-[5-(4-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-5-hydroxypyran-3-one
SMILESCCCCC1(CCCC)OC(CCCC)(CCCC)C(O)=C(c2cc(-c3ccc(Cl)cc3F)ccc2C2CC2)C1=O
InChIInChI=1S/C36H48ClFO3/c1-5-9-19-35(20-10-6-2)33(39)32(34(40)36(41-35,21-11-7-3)22-12-8-4)30-23-26(15-17-28(30)25-13-14-25)29-18-16-27(37)24-31(29)38/h15-18,23-25,39H,5-14,19-22H2,1-4H3
InChIKeyXLSAEZMPNUFPCI-UHFFFAOYSA-N
MW583.23 g/mol
LogP11.13
Rot. Bonds15

About 2,2,6,6-tetrabutyl-4-[5-(4-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-5-hydroxypyran-3-one

2,2,6,6-tetrabutyl-4-[5-(4-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-5-hydroxypyran-3-one (PubChem CID 153410467) has the molecular formula C36H48ClFO3 and a molecular weight of 583.23 g/mol. Its IUPAC name is 2,2,6,6-tetrabutyl-4-[5-(4-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-5-hydroxypyran-3-one.

Molecular Properties

Compound Name2,2,6,6-tetrabutyl-4-[5-(4-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-5-hydroxypyran-3-one
PubChem CID153410467
Molecular FormulaC36H48ClFO3
Molecular Weight583.23 g/mol
Exact Mass582.33
IUPAC Name2,2,6,6-tetrabutyl-4-[5-(4-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-5-hydroxypyran-3-one
SMILESCCCCC1(CCCC)OC(CCCC)(CCCC)C(O)=C(c2cc(-c3ccc(Cl)cc3F)ccc2C2CC2)C1=O
InChIInChI=1S/C36H48ClFO3/c1-5-9-19-35(20-10-6-2)33(39)32(34(40)36(41-35,21-11-7-3)22-12-8-4)30-23-26(15-17-28(30)25-13-14-25)29-18-16-27(37)24-31(29)38/h15-18,23-25,39H,5-14,19-22H2,1-4H3
InChIKeyXLSAEZMPNUFPCI-UHFFFAOYSA-N
XLogP11.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.23
LogP ≤ 511.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,2,6,6-tetrabutyl-4-[5-(4-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-5-hydroxypyran-3-one 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 2,2,6,6-tetrabutyl-4-[5-(4-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-5-hydroxypyran-3-one?
The IUPAC name of 2,2,6,6-tetrabutyl-4-[5-(4-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-5-hydroxypyran-3-one (CID 153410467) is 2,2,6,6-tetrabutyl-4-[5-(4-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-5-hydroxypyran-3-one.
What is the SMILES notation for 2,2,6,6-tetrabutyl-4-[5-(4-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-5-hydroxypyran-3-one?
The canonical SMILES for 2,2,6,6-tetrabutyl-4-[5-(4-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-5-hydroxypyran-3-one is CCCCC1(CCCC)OC(CCCC)(CCCC)C(O)=C(c2cc(-c3ccc(Cl)cc3F)ccc2C2CC2)C1=O.
What is the InChIKey of 2,2,6,6-tetrabutyl-4-[5-(4-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-5-hydroxypyran-3-one?
The InChIKey is XLSAEZMPNUFPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48ClFO3/c1-5-9-19-35(20-10-6-2)33(39)32(34(40)36(41-35,21-11-7-3)22-12-8-4)30-23-26(15-17-28(30)25-13-14-25)29-18-16-27(37)24-31(29)38/h15-18,23-25,39H,5-14,19-22H2,1-4H3.
What are the key properties of 2,2,6,6-tetrabutyl-4-[5-(4-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-5-hydroxypyran-3-one?
2,2,6,6-tetrabutyl-4-[5-(4-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-5-hydroxypyran-3-one has a molecular weight of 583.23 g/mol, XLogP of 11.13, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6,6-tetrabutyl-4-[5-(4-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-5-hydroxypyran-3-one is sourced from PubChem (CID 153410467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).