2-[3-(2-chloro-3-ethoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid

C18H22ClNO5 — CID 66900087

IUPAC2-[3-(2-chloro-3-ethoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid
SMILESCCOc1cccc(OC2=CC(=O)N(C(CC(C)C)C(=O)O)C2)c1Cl
InChIInChI=1S/C18H22ClNO5/c1-4-24-14-6-5-7-15(17(14)19)25-12-9-16(21)20(10-12)13(18(22)23)8-11(2)3/h5-7,9,11,13H,4,8,10H2,1-3H3,(H,22,23)
InChIKeyMLCKDEGCGVACDO-UHFFFAOYSA-N
MW367.83 g/mol
LogP3.34
Rot. Bonds8

About 2-[3-(2-chloro-3-ethoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid

2-[3-(2-chloro-3-ethoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid (PubChem CID 66900087) has the molecular formula C18H22ClNO5 and a molecular weight of 367.83 g/mol. Its IUPAC name is 2-[3-(2-chloro-3-ethoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[3-(2-chloro-3-ethoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid
PubChem CID66900087
Molecular FormulaC18H22ClNO5
Molecular Weight367.83 g/mol
Exact Mass367.12
IUPAC Name2-[3-(2-chloro-3-ethoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid
SMILESCCOc1cccc(OC2=CC(=O)N(C(CC(C)C)C(=O)O)C2)c1Cl
InChIInChI=1S/C18H22ClNO5/c1-4-24-14-6-5-7-15(17(14)19)25-12-9-16(21)20(10-12)13(18(22)23)8-11(2)3/h5-7,9,11,13H,4,8,10H2,1-3H3,(H,22,23)
InChIKeyMLCKDEGCGVACDO-UHFFFAOYSA-N
XLogP3.34
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-methyl-2-[5-oxo-3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)-2H-pyrrol-1-yl]pentanoic acid
CID 66894447
(2S)-2-[3-[2-fluoro-3-(2-hydroxypropyl)phenoxy]-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid
CID 66900217
2-[3-(3-cyanophenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid
CID 67504552
(2S)-4-[butyl(dimethyl)silyl]oxy-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]butanoic acid
CID 91131922
2-[3-(2-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-3-[(2S)-oxolan-2-yl]propanoic acid
CID 66894384
3-cyclohexyl-2-[3-(2,4-dichlorophenoxy)-5-oxo-2H-pyrrol-1-yl]propanoic acid
CID 66894686
2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-(3-hydroxypropyl)pyrazol-3-yl]-4-methylpentanamide
CID 129016863
methyl 2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-4,4-difluoropentanoate
CID 66894691
methyl (2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]butanoate
CID 66894526
(2S)-2-[(3-chloro-4-ethoxyphenyl)methylamino]-4-methylpentanoic acid
CID 95003424
2-(8-ethoxy-4-oxoquinolin-1-yl)propanoic acid
CID 66487386
2-(2,6-dimethyl-4-oxo-1-pyridinyl)-4-methylpentanoic acid
CID 79884478

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chloro-3-ethoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid?
The IUPAC name of 2-[3-(2-chloro-3-ethoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid (CID 66900087) is 2-[3-(2-chloro-3-ethoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[3-(2-chloro-3-ethoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid?
The canonical SMILES for 2-[3-(2-chloro-3-ethoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid is CCOc1cccc(OC2=CC(=O)N(C(CC(C)C)C(=O)O)C2)c1Cl.
What is the InChIKey of 2-[3-(2-chloro-3-ethoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid?
The InChIKey is MLCKDEGCGVACDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO5/c1-4-24-14-6-5-7-15(17(14)19)25-12-9-16(21)20(10-12)13(18(22)23)8-11(2)3/h5-7,9,11,13H,4,8,10H2,1-3H3,(H,22,23).
What are the key properties of 2-[3-(2-chloro-3-ethoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid?
2-[3-(2-chloro-3-ethoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid has a molecular weight of 367.83 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chloro-3-ethoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-4-methylpentanoic acid is sourced from PubChem (CID 66900087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).