4-[2-ethyl-3,5-dihydroxy-6-(4-methoxybenzoyl)phenyl]-1-[2-(hydroxymethyl)pyrrolidin-1-yl]butane-1,3-dione

C25H29NO7 — CID 23116282

IUPAC4-[2-ethyl-3,5-dihydroxy-6-(4-methoxybenzoyl)phenyl]-1-[2-(hydroxymethyl)pyrrolidin-1-yl]butane-1,3-dione
SMILESCCc1c(O)cc(O)c(C(=O)c2ccc(OC)cc2)c1CC(=O)CC(=O)N1CCCC1CO
InChIInChI=1S/C25H29NO7/c1-3-19-20(11-17(28)12-23(31)26-10-4-5-16(26)14-27)24(22(30)13-21(19)29)25(32)15-6-8-18(33-2)9-7-15/h6-9,13,16,27,29-30H,3-5,10-12,14H2,1-2H3
InChIKeyVWWNFBOLUQFHIH-UHFFFAOYSA-N
MW455.51 g/mol
LogP2.38
Rot. Bonds9

About 4-[2-ethyl-3,5-dihydroxy-6-(4-methoxybenzoyl)phenyl]-1-[2-(hydroxymethyl)pyrrolidin-1-yl]butane-1,3-dione

4-[2-ethyl-3,5-dihydroxy-6-(4-methoxybenzoyl)phenyl]-1-[2-(hydroxymethyl)pyrrolidin-1-yl]butane-1,3-dione (PubChem CID 23116282) has the molecular formula C25H29NO7 and a molecular weight of 455.51 g/mol. Its IUPAC name is 4-[2-ethyl-3,5-dihydroxy-6-(4-methoxybenzoyl)phenyl]-1-[2-(hydroxymethyl)pyrrolidin-1-yl]butane-1,3-dione.

Molecular Properties

Compound Name4-[2-ethyl-3,5-dihydroxy-6-(4-methoxybenzoyl)phenyl]-1-[2-(hydroxymethyl)pyrrolidin-1-yl]butane-1,3-dione
PubChem CID23116282
Molecular FormulaC25H29NO7
Molecular Weight455.51 g/mol
Exact Mass455.19
IUPAC Name4-[2-ethyl-3,5-dihydroxy-6-(4-methoxybenzoyl)phenyl]-1-[2-(hydroxymethyl)pyrrolidin-1-yl]butane-1,3-dione
SMILESCCc1c(O)cc(O)c(C(=O)c2ccc(OC)cc2)c1CC(=O)CC(=O)N1CCCC1CO
InChIInChI=1S/C25H29NO7/c1-3-19-20(11-17(28)12-23(31)26-10-4-5-16(26)14-27)24(22(30)13-21(19)29)25(32)15-6-8-18(33-2)9-7-15/h6-9,13,16,27,29-30H,3-5,10-12,14H2,1-2H3
InChIKeyVWWNFBOLUQFHIH-UHFFFAOYSA-N
XLogP2.38
TPSA124.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-ethyl-3,5-dihydroxy-6-(4-methoxybenzoyl)phenyl]-1-[2-(hydroxymethyl)pyrrolidin-1-yl]butane-1,3-dione?
The IUPAC name of 4-[2-ethyl-3,5-dihydroxy-6-(4-methoxybenzoyl)phenyl]-1-[2-(hydroxymethyl)pyrrolidin-1-yl]butane-1,3-dione (CID 23116282) is 4-[2-ethyl-3,5-dihydroxy-6-(4-methoxybenzoyl)phenyl]-1-[2-(hydroxymethyl)pyrrolidin-1-yl]butane-1,3-dione.
What is the SMILES notation for 4-[2-ethyl-3,5-dihydroxy-6-(4-methoxybenzoyl)phenyl]-1-[2-(hydroxymethyl)pyrrolidin-1-yl]butane-1,3-dione?
The canonical SMILES for 4-[2-ethyl-3,5-dihydroxy-6-(4-methoxybenzoyl)phenyl]-1-[2-(hydroxymethyl)pyrrolidin-1-yl]butane-1,3-dione is CCc1c(O)cc(O)c(C(=O)c2ccc(OC)cc2)c1CC(=O)CC(=O)N1CCCC1CO.
What is the InChIKey of 4-[2-ethyl-3,5-dihydroxy-6-(4-methoxybenzoyl)phenyl]-1-[2-(hydroxymethyl)pyrrolidin-1-yl]butane-1,3-dione?
The InChIKey is VWWNFBOLUQFHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO7/c1-3-19-20(11-17(28)12-23(31)26-10-4-5-16(26)14-27)24(22(30)13-21(19)29)25(32)15-6-8-18(33-2)9-7-15/h6-9,13,16,27,29-30H,3-5,10-12,14H2,1-2H3.
What are the key properties of 4-[2-ethyl-3,5-dihydroxy-6-(4-methoxybenzoyl)phenyl]-1-[2-(hydroxymethyl)pyrrolidin-1-yl]butane-1,3-dione?
4-[2-ethyl-3,5-dihydroxy-6-(4-methoxybenzoyl)phenyl]-1-[2-(hydroxymethyl)pyrrolidin-1-yl]butane-1,3-dione has a molecular weight of 455.51 g/mol, XLogP of 2.38, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-ethyl-3,5-dihydroxy-6-(4-methoxybenzoyl)phenyl]-1-[2-(hydroxymethyl)pyrrolidin-1-yl]butane-1,3-dione is sourced from PubChem (CID 23116282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).