2-(4-tert-butylphenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one

C24H29NO5 — CID 3147634

IUPAC2-(4-tert-butylphenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
SMILESCOCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)C1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H29NO5/c1-15-7-12-18(30-15)21(26)19-20(16-8-10-17(11-9-16)24(2,3)4)25(13-6-14-29-5)23(28)22(19)27/h7-12,20,27H,6,13-14H2,1-5H3
InChIKeyXQGTXIQBJKIGSP-UHFFFAOYSA-N
MW411.50 g/mol
LogP4.50
Rot. Bonds7

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

2-(4-tert-butylphenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 3147634) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
PubChem CID3147634
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Name2-(4-tert-butylphenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
SMILESCOCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)C1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H29NO5/c1-15-7-12-18(30-15)21(26)19-20(16-8-10-17(11-9-16)24(2,3)4)25(13-6-14-29-5)23(28)22(19)27/h7-12,20,27H,6,13-14H2,1-5H3
InChIKeyXQGTXIQBJKIGSP-UHFFFAOYSA-N
XLogP4.50
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
(2S)-2-(4-butoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 7381804
(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
(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-(4-tert-butylphenyl)-4-hydroxy-1-methyl-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 75793895
2-(4-tert-butylphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(pyridin-1-ium-3-ylmethyl)-2H-pyrrol-5-one
CID 4747533
2-(4-tert-butylphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 4630763
2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3147569
3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(3-methoxypropyl)-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one
CID 108660323

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of 2-(4-tert-butylphenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one (CID 3147634) is 2-(4-tert-butylphenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-(4-tert-butylphenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for 2-(4-tert-butylphenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one is COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)C1c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is XQGTXIQBJKIGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO5/c1-15-7-12-18(30-15)21(26)19-20(16-8-10-17(11-9-16)24(2,3)4)25(13-6-14-29-5)23(28)22(19)27/h7-12,20,27H,6,13-14H2,1-5H3.
What are the key properties of 2-(4-tert-butylphenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?
2-(4-tert-butylphenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 411.50 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3147634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).