2-(4-butoxy-3-ethoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one

C28H33N3O6 — CID 3427926

IUPAC2-(4-butoxy-3-ethoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
SMILESCCCCOc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCn2ccnc2)cc1OCC
InChIInChI=1S/C28H33N3O6/c1-4-6-16-36-21-11-9-20(17-23(21)35-5-2)25-24(26(32)22-10-8-19(3)37-22)27(33)28(34)31(25)14-7-13-30-15-12-29-18-30/h8-12,15,17-18,25,33H,4-7,13-14,16H2,1-3H3
InChIKeyTYYWCNZCYAXFPX-UHFFFAOYSA-N
MW507.59 g/mol
LogP5.03
Rot. Bonds13

About 2-(4-butoxy-3-ethoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one

2-(4-butoxy-3-ethoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 3427926) has the molecular formula C28H33N3O6 and a molecular weight of 507.59 g/mol. Its IUPAC name is 2-(4-butoxy-3-ethoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(4-butoxy-3-ethoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
PubChem CID3427926
Molecular FormulaC28H33N3O6
Molecular Weight507.59 g/mol
Exact Mass507.24
IUPAC Name2-(4-butoxy-3-ethoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
SMILESCCCCOc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCn2ccnc2)cc1OCC
InChIInChI=1S/C28H33N3O6/c1-4-6-16-36-21-11-9-20(17-23(21)35-5-2)25-24(26(32)22-10-8-19(3)37-22)27(33)28(34)31(25)14-7-13-30-15-12-29-18-30/h8-12,15,17-18,25,33H,4-7,13-14,16H2,1-3H3
InChIKeyTYYWCNZCYAXFPX-UHFFFAOYSA-N
XLogP5.03
TPSA107.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.59
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-diethoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3425865
4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(5-methylfuran-2-carbonyl)-2-(3-pentoxyphenyl)-2H-pyrrol-5-one
CID 3424438
2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3380921
2-(3-ethoxy-4-prop-2-enoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one
CID 3396730
2-(3,4-diethoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 4864974
2-(3,4-diethoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3794945
3-(furan-2-carbonyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(3-methoxy-4-propoxyphenyl)-2H-pyrrol-5-one
CID 4637842
4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-[3-(3-methylbutoxy)phenyl]-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3425188
(2R)-3-(1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one
CID 1033510
2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3382622
2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3426797
1-[3-(dimethylamino)propyl]-2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3427342

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxy-3-ethoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of 2-(4-butoxy-3-ethoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one (CID 3427926) is 2-(4-butoxy-3-ethoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-(4-butoxy-3-ethoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for 2-(4-butoxy-3-ethoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one is CCCCOc1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCn2ccnc2)cc1OCC.
What is the InChIKey of 2-(4-butoxy-3-ethoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is TYYWCNZCYAXFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O6/c1-4-6-16-36-21-11-9-20(17-23(21)35-5-2)25-24(26(32)22-10-8-19(3)37-22)27(33)28(34)31(25)14-7-13-30-15-12-29-18-30/h8-12,15,17-18,25,33H,4-7,13-14,16H2,1-3H3.
What are the key properties of 2-(4-butoxy-3-ethoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?
2-(4-butoxy-3-ethoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 507.59 g/mol, XLogP of 5.03, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxy-3-ethoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3427926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).