1-(1,3-benzodioxol-5-ylmethyl)-2-(furan-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one

C21H21NO6 — CID 108608475

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-2-(furan-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
SMILESCC(C)CC(=O)C1=C(O)C(=O)N(Cc2ccc3c(c2)OCO3)C1c1ccco1
InChIInChI=1S/C21H21NO6/c1-12(2)8-14(23)18-19(16-4-3-7-26-16)22(21(25)20(18)24)10-13-5-6-15-17(9-13)28-11-27-15/h3-7,9,12,19,24H,8,10-11H2,1-2H3
InChIKeySQIMQVMQQRFNBT-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.52
Rot. Bonds6

About 1-(1,3-benzodioxol-5-ylmethyl)-2-(furan-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one

1-(1,3-benzodioxol-5-ylmethyl)-2-(furan-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one (PubChem CID 108608475) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-2-(furan-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-2-(furan-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
PubChem CID108608475
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-2-(furan-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
SMILESCC(C)CC(=O)C1=C(O)C(=O)N(Cc2ccc3c(c2)OCO3)C1c1ccco1
InChIInChI=1S/C21H21NO6/c1-12(2)8-14(23)18-19(16-4-3-7-26-16)22(21(25)20(18)24)10-13-5-6-15-17(9-13)28-11-27-15/h3-7,9,12,19,24H,8,10-11H2,1-2H3
InChIKeySQIMQVMQQRFNBT-UHFFFAOYSA-N
XLogP3.52
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-(furan-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108653344
2-(furan-2-yl)-4-hydroxy-1-(3-hydroxypropyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 43859945
2-(furan-2-yl)-4-hydroxy-1-(3-methoxypropyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 43859958
2-[4-[2-(furan-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetic acid
CID 108607699
2-(furan-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-1-(oxolan-2-ylmethyl)-2H-pyrrol-5-one
CID 108655949
1-[(4-fluorophenyl)methyl]-2-(furan-2-yl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
CID 108657145
2-(furan-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-1-phenyl-2H-pyrrol-5-one
CID 108654648
1-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
CID 108719691
(4Z)-1-(1,3-benzodioxol-5-ylmethyl)-5-(furan-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 108608454
2-(furan-2-yl)-1-(furan-2-ylmethyl)-4-hydroxy-3-(2-methylpropanoyl)-2H-pyrrol-5-one
CID 108656024
(4Z)-1-(1,3-benzodioxol-5-ylmethyl)-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108608482
1-(4-chloro-2-methylphenyl)-2-(furan-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108655257

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-(furan-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-(furan-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one (CID 108608475) is 1-(1,3-benzodioxol-5-ylmethyl)-2-(furan-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-2-(furan-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-2-(furan-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one is CC(C)CC(=O)C1=C(O)C(=O)N(Cc2ccc3c(c2)OCO3)C1c1ccco1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-2-(furan-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one?
The InChIKey is SQIMQVMQQRFNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6/c1-12(2)8-14(23)18-19(16-4-3-7-26-16)22(21(25)20(18)24)10-13-5-6-15-17(9-13)28-11-27-15/h3-7,9,12,19,24H,8,10-11H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-2-(furan-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one?
1-(1,3-benzodioxol-5-ylmethyl)-2-(furan-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one has a molecular weight of 383.40 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-2-(furan-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108608475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).