N-[5-chloro-2-[3-[3-(4-fluorophenoxy)pyrrol-1-yl]-2-hydroxypropoxy]phenyl]acetamide

C21H20ClFN2O4 — CID 70132535

IUPACN-[5-chloro-2-[3-[3-(4-fluorophenoxy)pyrrol-1-yl]-2-hydroxypropoxy]phenyl]acetamide
SMILESCC(=O)Nc1cc(Cl)ccc1OCC(O)Cn1ccc(Oc2ccc(F)cc2)c1
InChIInChI=1S/C21H20ClFN2O4/c1-14(26)24-20-10-15(22)2-7-21(20)28-13-17(27)11-25-9-8-19(12-25)29-18-5-3-16(23)4-6-18/h2-10,12,17,27H,11,13H2,1H3,(H,24,26)
InChIKeyOVIFQCINAJVTCI-UHFFFAOYSA-N
MW418.85 g/mol
LogP4.47
Rot. Bonds8

About N-[5-chloro-2-[3-[3-(4-fluorophenoxy)pyrrol-1-yl]-2-hydroxypropoxy]phenyl]acetamide

N-[5-chloro-2-[3-[3-(4-fluorophenoxy)pyrrol-1-yl]-2-hydroxypropoxy]phenyl]acetamide (PubChem CID 70132535) has the molecular formula C21H20ClFN2O4 and a molecular weight of 418.85 g/mol. Its IUPAC name is N-[5-chloro-2-[3-[3-(4-fluorophenoxy)pyrrol-1-yl]-2-hydroxypropoxy]phenyl]acetamide.

Molecular Properties

Compound NameN-[5-chloro-2-[3-[3-(4-fluorophenoxy)pyrrol-1-yl]-2-hydroxypropoxy]phenyl]acetamide
PubChem CID70132535
Molecular FormulaC21H20ClFN2O4
Molecular Weight418.85 g/mol
Exact Mass418.11
IUPAC NameN-[5-chloro-2-[3-[3-(4-fluorophenoxy)pyrrol-1-yl]-2-hydroxypropoxy]phenyl]acetamide
SMILESCC(=O)Nc1cc(Cl)ccc1OCC(O)Cn1ccc(Oc2ccc(F)cc2)c1
InChIInChI=1S/C21H20ClFN2O4/c1-14(26)24-20-10-15(22)2-7-21(20)28-13-17(27)11-25-9-8-19(12-25)29-18-5-3-16(23)4-6-18/h2-10,12,17,27H,11,13H2,1H3,(H,24,26)
InChIKeyOVIFQCINAJVTCI-UHFFFAOYSA-N
XLogP4.47
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.85
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[3-[3-(4-fluorophenoxy)pyrrol-1-yl]-2-hydroxypropoxy]phenyl]acetamide?
The IUPAC name of N-[5-chloro-2-[3-[3-(4-fluorophenoxy)pyrrol-1-yl]-2-hydroxypropoxy]phenyl]acetamide (CID 70132535) is N-[5-chloro-2-[3-[3-(4-fluorophenoxy)pyrrol-1-yl]-2-hydroxypropoxy]phenyl]acetamide.
What is the SMILES notation for N-[5-chloro-2-[3-[3-(4-fluorophenoxy)pyrrol-1-yl]-2-hydroxypropoxy]phenyl]acetamide?
The canonical SMILES for N-[5-chloro-2-[3-[3-(4-fluorophenoxy)pyrrol-1-yl]-2-hydroxypropoxy]phenyl]acetamide is CC(=O)Nc1cc(Cl)ccc1OCC(O)Cn1ccc(Oc2ccc(F)cc2)c1.
What is the InChIKey of N-[5-chloro-2-[3-[3-(4-fluorophenoxy)pyrrol-1-yl]-2-hydroxypropoxy]phenyl]acetamide?
The InChIKey is OVIFQCINAJVTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2O4/c1-14(26)24-20-10-15(22)2-7-21(20)28-13-17(27)11-25-9-8-19(12-25)29-18-5-3-16(23)4-6-18/h2-10,12,17,27H,11,13H2,1H3,(H,24,26).
What are the key properties of N-[5-chloro-2-[3-[3-(4-fluorophenoxy)pyrrol-1-yl]-2-hydroxypropoxy]phenyl]acetamide?
N-[5-chloro-2-[3-[3-(4-fluorophenoxy)pyrrol-1-yl]-2-hydroxypropoxy]phenyl]acetamide has a molecular weight of 418.85 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-[3-[3-(4-fluorophenoxy)pyrrol-1-yl]-2-hydroxypropoxy]phenyl]acetamide is sourced from PubChem (CID 70132535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).