3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide

C24H23F2NO4 — CID 73350430

IUPAC3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide
SMILESCOc1cc(F)c(F)cc1-c1ccc(OCc2cccc(C(=O)N(C)CCO)c2)cc1
InChIInChI=1S/C24H23F2NO4/c1-27(10-11-28)24(29)18-5-3-4-16(12-18)15-31-19-8-6-17(7-9-19)20-13-21(25)22(26)14-23(20)30-2/h3-9,12-14,28H,10-11,15H2,1-2H3
InChIKeyZHICBDBPGQQRHC-UHFFFAOYSA-N
MW427.45 g/mol
LogP4.28
Rot. Bonds8

About 3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide

3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide (PubChem CID 73350430) has the molecular formula C24H23F2NO4 and a molecular weight of 427.45 g/mol. Its IUPAC name is 3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide.

Molecular Properties

Compound Name3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide
PubChem CID73350430
Molecular FormulaC24H23F2NO4
Molecular Weight427.45 g/mol
Exact Mass427.16
IUPAC Name3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide
SMILESCOc1cc(F)c(F)cc1-c1ccc(OCc2cccc(C(=O)N(C)CCO)c2)cc1
InChIInChI=1S/C24H23F2NO4/c1-27(10-11-28)24(29)18-5-3-4-16(12-18)15-31-19-8-6-17(7-9-19)20-13-21(25)22(26)14-23(20)30-2/h3-9,12-14,28H,10-11,15H2,1-2H3
InChIKeyZHICBDBPGQQRHC-UHFFFAOYSA-N
XLogP4.28
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide?
The IUPAC name of 3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide (CID 73350430) is 3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide.
What is the SMILES notation for 3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide?
The canonical SMILES for 3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide is COc1cc(F)c(F)cc1-c1ccc(OCc2cccc(C(=O)N(C)CCO)c2)cc1.
What is the InChIKey of 3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide?
The InChIKey is ZHICBDBPGQQRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2NO4/c1-27(10-11-28)24(29)18-5-3-4-16(12-18)15-31-19-8-6-17(7-9-19)20-13-21(25)22(26)14-23(20)30-2/h3-9,12-14,28H,10-11,15H2,1-2H3.
What are the key properties of 3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide?
3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide has a molecular weight of 427.45 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-N-(2-hydroxyethyl)-N-methylbenzamide is sourced from PubChem (CID 73350430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).