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

C25H25NO6 — CID 9498438

IUPAC(2S)-2-(3-butoxyphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
SMILESCCCCOc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2ccco2)c1
InChIInChI=1S/C25H25NO6/c1-3-4-12-30-18-8-5-7-17(14-18)22-21(23(27)20-11-10-16(2)32-20)24(28)25(29)26(22)15-19-9-6-13-31-19/h5-11,13-14,22,28H,3-4,12,15H2,1-2H3/t22-/m0/s1
InChIKeyIQGAOGMWSBUQIZ-QFIPXVFZSA-N
MW435.48 g/mol
LogP5.14
Rot. Bonds9

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

(2S)-2-(3-butoxyphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 9498438) has the molecular formula C25H25NO6 and a molecular weight of 435.48 g/mol. Its IUPAC name is (2S)-2-(3-butoxyphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-2-(3-butoxyphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
PubChem CID9498438
Molecular FormulaC25H25NO6
Molecular Weight435.48 g/mol
Exact Mass435.17
IUPAC Name(2S)-2-(3-butoxyphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
SMILESCCCCOc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2ccco2)c1
InChIInChI=1S/C25H25NO6/c1-3-4-12-30-18-8-5-7-17(14-18)22-21(23(27)20-11-10-16(2)32-20)24(28)25(29)26(22)15-19-9-6-13-31-19/h5-11,13-14,22,28H,3-4,12,15H2,1-2H3/t22-/m0/s1
InChIKeyIQGAOGMWSBUQIZ-QFIPXVFZSA-N
XLogP5.14
TPSA93.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.48
LogP ≤ 55.14
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-1-(3-imidazol-1-ylpropyl)-3-(5-methylfuran-2-carbonyl)-2-(3-pentoxyphenyl)-2H-pyrrol-5-one
CID 3424438
(2S)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 27305294
2-(3-butoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one
CID 3421301
(2S)-2-(3-butoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one
CID 27304724
1-(furan-2-ylmethyl)-4-hydroxy-2-(3-pentoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6190187
(2S)-1-benzyl-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one
CID 27304529
(2R)-2-(4-butoxy-3-methoxyphenyl)-3-(furan-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2H-pyrrol-5-one
CID 27308311
2-(4-butoxy-3-ethoxyphenyl)-3-(furan-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2H-pyrrol-5-one
CID 3399582
1-benzyl-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3425459
2-(3-ethoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3421860
(2R)-1-[3-(dibutylamino)propyl]-2-(3-ethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 27305570
3-(furan-2-carbonyl)-4-hydroxy-2-(3-propoxyphenyl)-1-propyl-2H-pyrrol-5-one
CID 108664504

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-butoxyphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of (2S)-2-(3-butoxyphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one (CID 9498438) is (2S)-2-(3-butoxyphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-2-(3-butoxyphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for (2S)-2-(3-butoxyphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one is CCCCOc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2ccco2)c1.
What is the InChIKey of (2S)-2-(3-butoxyphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is IQGAOGMWSBUQIZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H25NO6/c1-3-4-12-30-18-8-5-7-17(14-18)22-21(23(27)20-11-10-16(2)32-20)24(28)25(29)26(22)15-19-9-6-13-31-19/h5-11,13-14,22,28H,3-4,12,15H2,1-2H3/t22-/m0/s1.
What are the key properties of (2S)-2-(3-butoxyphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?
(2S)-2-(3-butoxyphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 435.48 g/mol, XLogP of 5.14, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-butoxyphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 9498438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).