(2S)-2-(4-butoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one

C24H29NO6 — CID 7381804

IUPAC(2S)-2-(4-butoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
SMILESCCCCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCOC)cc1
InChIInChI=1S/C24H29NO6/c1-4-5-15-30-18-10-8-17(9-11-18)21-20(22(26)19-12-7-16(2)31-19)23(27)24(28)25(21)13-6-14-29-3/h7-12,21,27H,4-6,13-15H2,1-3H3/t21-/m0/s1
InChIKeyQFRCGTMZTZZKIR-NRFANRHFSA-N
MW427.50 g/mol
LogP4.38
Rot. Bonds11

About (2S)-2-(4-butoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one

(2S)-2-(4-butoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 7381804) has the molecular formula C24H29NO6 and a molecular weight of 427.50 g/mol. Its IUPAC name is (2S)-2-(4-butoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-2-(4-butoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
PubChem CID7381804
Molecular FormulaC24H29NO6
Molecular Weight427.50 g/mol
Exact Mass427.20
IUPAC Name(2S)-2-(4-butoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
SMILESCCCCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCOC)cc1
InChIInChI=1S/C24H29NO6/c1-4-5-15-30-18-10-8-17(9-11-18)21-20(22(26)19-12-7-16(2)31-19)23(27)24(28)25(21)13-6-14-29-3/h7-12,21,27H,4-6,13-15H2,1-3H3/t21-/m0/s1
InChIKeyQFRCGTMZTZZKIR-NRFANRHFSA-N
XLogP4.38
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-2-(4-methoxyphenyl)-1-(3-methoxypropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 2917712
(2S)-2-(4-chlorophenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 7182545
2-(4-tert-butylphenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3147634
1-[3-(diethylamino)propyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-propoxyphenyl)-2H-pyrrol-5-one
CID 3463392
2-[(2S)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2-(4-propoxyphenyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium
CID 7109782
4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2-(4-propoxyphenyl)-2H-pyrrol-5-one
CID 2933980
(2R)-4-hydroxy-2-(3-hydroxyphenyl)-1-(3-methoxypropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 6998221
(2S)-2-(4-fluorophenyl)-4-hydroxy-1-(2-methoxyethyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 7182905
4-hydroxy-1-methyl-3-(5-methylfuran-2-carbonyl)-2-(4-propoxyphenyl)-2H-pyrrol-5-one
CID 75793923
(2S)-2-(3-chlorophenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 7394963
(2R)-2-(3-chlorophenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 7394964
2-[(2R)-2-(4-ethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium
CID 6997090

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-butoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of (2S)-2-(4-butoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one (CID 7381804) is (2S)-2-(4-butoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-2-(4-butoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for (2S)-2-(4-butoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one is CCCCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCOC)cc1.
What is the InChIKey of (2S)-2-(4-butoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is QFRCGTMZTZZKIR-NRFANRHFSA-N. The full InChI is InChI=1S/C24H29NO6/c1-4-5-15-30-18-10-8-17(9-11-18)21-20(22(26)19-12-7-16(2)31-19)23(27)24(28)25(21)13-6-14-29-3/h7-12,21,27H,4-6,13-15H2,1-3H3/t21-/m0/s1.
What are the key properties of (2S)-2-(4-butoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?
(2S)-2-(4-butoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 427.50 g/mol, XLogP of 4.38, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-butoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 7381804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).