ethyl 6-[4-(5-chloro-2-fluorophenyl)phenyl]-2,4-dimethylhexanoate

C22H26ClFO2 — CID 91313060

IUPACethyl 6-[4-(5-chloro-2-fluorophenyl)phenyl]-2,4-dimethylhexanoate
SMILESCCOC(=O)C(C)CC(C)CCc1ccc(-c2cc(Cl)ccc2F)cc1
InChIInChI=1S/C22H26ClFO2/c1-4-26-22(25)16(3)13-15(2)5-6-17-7-9-18(10-8-17)20-14-19(23)11-12-21(20)24/h7-12,14-16H,4-6,13H2,1-3H3
InChIKeyKLGFEXYARRVXLF-UHFFFAOYSA-N
MW376.90 g/mol
LogP6.30
Rot. Bonds8

About ethyl 6-[4-(5-chloro-2-fluorophenyl)phenyl]-2,4-dimethylhexanoate

ethyl 6-[4-(5-chloro-2-fluorophenyl)phenyl]-2,4-dimethylhexanoate (PubChem CID 91313060) has the molecular formula C22H26ClFO2 and a molecular weight of 376.90 g/mol. Its IUPAC name is ethyl 6-[4-(5-chloro-2-fluorophenyl)phenyl]-2,4-dimethylhexanoate.

Molecular Properties

Compound Nameethyl 6-[4-(5-chloro-2-fluorophenyl)phenyl]-2,4-dimethylhexanoate
PubChem CID91313060
Molecular FormulaC22H26ClFO2
Molecular Weight376.90 g/mol
Exact Mass376.16
IUPAC Nameethyl 6-[4-(5-chloro-2-fluorophenyl)phenyl]-2,4-dimethylhexanoate
SMILESCCOC(=O)C(C)CC(C)CCc1ccc(-c2cc(Cl)ccc2F)cc1
InChIInChI=1S/C22H26ClFO2/c1-4-26-22(25)16(3)13-15(2)5-6-17-7-9-18(10-8-17)20-14-19(23)11-12-21(20)24/h7-12,14-16H,4-6,13H2,1-3H3
InChIKeyKLGFEXYARRVXLF-UHFFFAOYSA-N
XLogP6.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.90
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-(5-chloro-2-fluorophenyl)phenyl]-2,4-dimethylhexanoate?
The IUPAC name of ethyl 6-[4-(5-chloro-2-fluorophenyl)phenyl]-2,4-dimethylhexanoate (CID 91313060) is ethyl 6-[4-(5-chloro-2-fluorophenyl)phenyl]-2,4-dimethylhexanoate.
What is the SMILES notation for ethyl 6-[4-(5-chloro-2-fluorophenyl)phenyl]-2,4-dimethylhexanoate?
The canonical SMILES for ethyl 6-[4-(5-chloro-2-fluorophenyl)phenyl]-2,4-dimethylhexanoate is CCOC(=O)C(C)CC(C)CCc1ccc(-c2cc(Cl)ccc2F)cc1.
What is the InChIKey of ethyl 6-[4-(5-chloro-2-fluorophenyl)phenyl]-2,4-dimethylhexanoate?
The InChIKey is KLGFEXYARRVXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFO2/c1-4-26-22(25)16(3)13-15(2)5-6-17-7-9-18(10-8-17)20-14-19(23)11-12-21(20)24/h7-12,14-16H,4-6,13H2,1-3H3.
What are the key properties of ethyl 6-[4-(5-chloro-2-fluorophenyl)phenyl]-2,4-dimethylhexanoate?
ethyl 6-[4-(5-chloro-2-fluorophenyl)phenyl]-2,4-dimethylhexanoate has a molecular weight of 376.90 g/mol, XLogP of 6.30, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-(5-chloro-2-fluorophenyl)phenyl]-2,4-dimethylhexanoate is sourced from PubChem (CID 91313060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).