2-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carbonyl]butanoic acid

C24H27F2NO5 — CID 52933762

IUPAC2-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carbonyl]butanoic acid
SMILESCCC(C(=O)O)C(=O)N1CCCC(COc2ccc(-c3cc(F)c(F)cc3OC)cc2)C1
InChIInChI=1S/C24H27F2NO5/c1-3-18(24(29)30)23(28)27-10-4-5-15(13-27)14-32-17-8-6-16(7-9-17)19-11-20(25)21(26)12-22(19)31-2/h6-9,11-12,15,18H,3-5,10,13-14H2,1-2H3,(H,29,30)
InChIKeyAQEIGEDTNOPXNS-UHFFFAOYSA-N
MW447.48 g/mol
LogP4.37
Rot. Bonds8

About 2-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carbonyl]butanoic acid

2-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carbonyl]butanoic acid (PubChem CID 52933762) has the molecular formula C24H27F2NO5 and a molecular weight of 447.48 g/mol. Its IUPAC name is 2-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carbonyl]butanoic acid.

Molecular Properties

Compound Name2-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carbonyl]butanoic acid
PubChem CID52933762
Molecular FormulaC24H27F2NO5
Molecular Weight447.48 g/mol
Exact Mass447.19
IUPAC Name2-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carbonyl]butanoic acid
SMILESCCC(C(=O)O)C(=O)N1CCCC(COc2ccc(-c3cc(F)c(F)cc3OC)cc2)C1
InChIInChI=1S/C24H27F2NO5/c1-3-18(24(29)30)23(28)27-10-4-5-15(13-27)14-32-17-8-6-16(7-9-17)19-11-20(25)21(26)12-22(19)31-2/h6-9,11-12,15,18H,3-5,10,13-14H2,1-2H3,(H,29,30)
InChIKeyAQEIGEDTNOPXNS-UHFFFAOYSA-N
XLogP4.37
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.48
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carbonyl]butanoic acid?
The IUPAC name of 2-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carbonyl]butanoic acid (CID 52933762) is 2-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carbonyl]butanoic acid.
What is the SMILES notation for 2-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carbonyl]butanoic acid?
The canonical SMILES for 2-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carbonyl]butanoic acid is CCC(C(=O)O)C(=O)N1CCCC(COc2ccc(-c3cc(F)c(F)cc3OC)cc2)C1.
What is the InChIKey of 2-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carbonyl]butanoic acid?
The InChIKey is AQEIGEDTNOPXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2NO5/c1-3-18(24(29)30)23(28)27-10-4-5-15(13-27)14-32-17-8-6-16(7-9-17)19-11-20(25)21(26)12-22(19)31-2/h6-9,11-12,15,18H,3-5,10,13-14H2,1-2H3,(H,29,30).
What are the key properties of 2-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carbonyl]butanoic acid?
2-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carbonyl]butanoic acid has a molecular weight of 447.48 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidine-1-carbonyl]butanoic acid is sourced from PubChem (CID 52933762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).