(2R)-3-(cyclopropanecarbonyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-2H-pyrrol-5-one

C25H25NO7 — CID 52522625

IUPAC(2R)-3-(cyclopropanecarbonyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCCOc1cc([C@@H]2C(C(=O)C3CC3)=C(O)C(=O)N2c2ccc3c(c2)OCCO3)ccc1OC
InChIInChI=1S/C25H25NO7/c1-3-31-19-12-15(6-8-17(19)30-2)22-21(23(27)14-4-5-14)24(28)25(29)26(22)16-7-9-18-20(13-16)33-11-10-32-18/h6-9,12-14,22,28H,3-5,10-11H2,1-2H3/t22-/m1/s1
InChIKeyIHKCVDOAMPNEMQ-JOCHJYFZSA-N
MW451.48 g/mol
LogP3.74
Rot. Bonds7

About (2R)-3-(cyclopropanecarbonyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-2H-pyrrol-5-one

(2R)-3-(cyclopropanecarbonyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 52522625) has the molecular formula C25H25NO7 and a molecular weight of 451.48 g/mol. Its IUPAC name is (2R)-3-(cyclopropanecarbonyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2R)-3-(cyclopropanecarbonyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
PubChem CID52522625
Molecular FormulaC25H25NO7
Molecular Weight451.48 g/mol
Exact Mass451.16
IUPAC Name(2R)-3-(cyclopropanecarbonyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCCOc1cc([C@@H]2C(C(=O)C3CC3)=C(O)C(=O)N2c2ccc3c(c2)OCCO3)ccc1OC
InChIInChI=1S/C25H25NO7/c1-3-31-19-12-15(6-8-17(19)30-2)22-21(23(27)14-4-5-14)24(28)25(29)26(22)16-7-9-18-20(13-16)33-11-10-32-18/h6-9,12-14,22,28H,3-5,10-11H2,1-2H3/t22-/m1/s1
InChIKeyIHKCVDOAMPNEMQ-JOCHJYFZSA-N
XLogP3.74
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R)-3-(cyclopropanecarbonyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-2H-pyrrol-5-one with MolForge

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Related Compounds

1-(3-chlorophenyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
CID 108704325
1-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108700830
2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-1-(4-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108703893
3-(2,2-dimethylpropanoyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-1-(3-methylphenyl)-2H-pyrrol-5-one
CID 108668287
1-(3,4-difluorophenyl)-2-(3-ethoxy-4-methoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 108703633
2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 108703909
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108703979
1-(3,4-dimethylphenyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108703994
3-(1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-1-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 108703518
2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 108703561
1-(1,3-benzodioxol-5-yl)-2-(3-ethoxyphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
CID 108675767
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-2-(4-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108665456

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(cyclopropanecarbonyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-2H-pyrrol-5-one?
The IUPAC name of (2R)-3-(cyclopropanecarbonyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-2H-pyrrol-5-one (CID 52522625) is (2R)-3-(cyclopropanecarbonyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for (2R)-3-(cyclopropanecarbonyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for (2R)-3-(cyclopropanecarbonyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-2H-pyrrol-5-one is CCOc1cc([C@@H]2C(C(=O)C3CC3)=C(O)C(=O)N2c2ccc3c(c2)OCCO3)ccc1OC.
What is the InChIKey of (2R)-3-(cyclopropanecarbonyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-2H-pyrrol-5-one?
The InChIKey is IHKCVDOAMPNEMQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H25NO7/c1-3-31-19-12-15(6-8-17(19)30-2)22-21(23(27)14-4-5-14)24(28)25(29)26(22)16-7-9-18-20(13-16)33-11-10-32-18/h6-9,12-14,22,28H,3-5,10-11H2,1-2H3/t22-/m1/s1.
What are the key properties of (2R)-3-(cyclopropanecarbonyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-2H-pyrrol-5-one?
(2R)-3-(cyclopropanecarbonyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 451.48 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(cyclopropanecarbonyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 52522625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).