methyl 4-[(2S)-3-(furan-2-carbonyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate

C21H21NO8 — CID 7461693

IUPACmethyl 4-[(2S)-3-(furan-2-carbonyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCOCCO)cc1
InChIInChI=1S/C21H21NO8/c1-28-21(27)14-6-4-13(5-7-14)17-16(18(24)15-3-2-10-30-15)19(25)20(26)22(17)8-11-29-12-9-23/h2-7,10,17,23,25H,8-9,11-12H2,1H3/t17-/m0/s1
InChIKeyXUFWMEODXAXOIJ-KRWDZBQOSA-N
MW415.40 g/mol
LogP1.65
Rot. Bonds9

About methyl 4-[(2S)-3-(furan-2-carbonyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate

methyl 4-[(2S)-3-(furan-2-carbonyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate (PubChem CID 7461693) has the molecular formula C21H21NO8 and a molecular weight of 415.40 g/mol. Its IUPAC name is methyl 4-[(2S)-3-(furan-2-carbonyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2S)-3-(furan-2-carbonyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate
PubChem CID7461693
Molecular FormulaC21H21NO8
Molecular Weight415.40 g/mol
Exact Mass415.13
IUPAC Namemethyl 4-[(2S)-3-(furan-2-carbonyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCOCCO)cc1
InChIInChI=1S/C21H21NO8/c1-28-21(27)14-6-4-13(5-7-14)17-16(18(24)15-3-2-10-30-15)19(25)20(26)22(17)8-11-29-12-9-23/h2-7,10,17,23,25H,8-9,11-12H2,1H3/t17-/m0/s1
InChIKeyXUFWMEODXAXOIJ-KRWDZBQOSA-N
XLogP1.65
TPSA126.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 4-[(2S)-3-(furan-2-carbonyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate with MolForge

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Related Compounds

(2R)-3-(furan-2-carbonyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 7462074
(2R)-3-(furan-2-carbonyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-2-(4-nitrophenyl)-2H-pyrrol-5-one
CID 7506198
methyl 4-[(2S)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-2-yl]benzoate
CID 41065435
methyl 4-[(2R)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-2-yl]benzoate
CID 41065434
(2S)-3-(furan-2-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 7432209
3-(furan-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-(2-propan-2-yloxyethyl)-2H-pyrrol-5-one
CID 108612179
2-(4-bromophenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 661728
3-(furan-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-5-one
CID 108618033
3-(furan-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 2917899
3-(furan-2-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 3147555
methyl 4-[(2S)-4-hydroxy-1-(2-methoxyethyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-2-yl]benzoate
CID 51688454
1-butyl-3-(furan-2-carbonyl)-4-hydroxy-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 108621310

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-3-(furan-2-carbonyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate?
The IUPAC name of methyl 4-[(2S)-3-(furan-2-carbonyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate (CID 7461693) is methyl 4-[(2S)-3-(furan-2-carbonyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(2S)-3-(furan-2-carbonyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate?
The canonical SMILES for methyl 4-[(2S)-3-(furan-2-carbonyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate is COC(=O)c1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCOCCO)cc1.
What is the InChIKey of methyl 4-[(2S)-3-(furan-2-carbonyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate?
The InChIKey is XUFWMEODXAXOIJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21NO8/c1-28-21(27)14-6-4-13(5-7-14)17-16(18(24)15-3-2-10-30-15)19(25)20(26)22(17)8-11-29-12-9-23/h2-7,10,17,23,25H,8-9,11-12H2,1H3/t17-/m0/s1.
What are the key properties of methyl 4-[(2S)-3-(furan-2-carbonyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate?
methyl 4-[(2S)-3-(furan-2-carbonyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate has a molecular weight of 415.40 g/mol, XLogP of 1.65, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S)-3-(furan-2-carbonyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate is sourced from PubChem (CID 7461693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).