dimethyl 5-[3-(cyclopropanecarbonyl)-2-(2,5-dimethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzene-1,3-dicarboxylate

C26H25NO7 — CID 51111373

IUPACdimethyl 5-[3-(cyclopropanecarbonyl)-2-(2,5-dimethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(N2C(=O)C(O)=C(C(=O)C3CC3)C2c2cc(C)ccc2C)c1
InChIInChI=1S/C26H25NO7/c1-13-5-6-14(2)19(9-13)21-20(22(28)15-7-8-15)23(29)24(30)27(21)18-11-16(25(31)33-3)10-17(12-18)26(32)34-4/h5-6,9-12,15,21,29H,7-8H2,1-4H3
InChIKeyHJSRPRSAVMJJJG-UHFFFAOYSA-N
MW463.49 g/mol
LogP3.76
Rot. Bonds6

About dimethyl 5-[3-(cyclopropanecarbonyl)-2-(2,5-dimethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzene-1,3-dicarboxylate

dimethyl 5-[3-(cyclopropanecarbonyl)-2-(2,5-dimethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzene-1,3-dicarboxylate (PubChem CID 51111373) has the molecular formula C26H25NO7 and a molecular weight of 463.49 g/mol. Its IUPAC name is dimethyl 5-[3-(cyclopropanecarbonyl)-2-(2,5-dimethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[3-(cyclopropanecarbonyl)-2-(2,5-dimethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzene-1,3-dicarboxylate
PubChem CID51111373
Molecular FormulaC26H25NO7
Molecular Weight463.49 g/mol
Exact Mass463.16
IUPAC Namedimethyl 5-[3-(cyclopropanecarbonyl)-2-(2,5-dimethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(N2C(=O)C(O)=C(C(=O)C3CC3)C2c2cc(C)ccc2C)c1
InChIInChI=1S/C26H25NO7/c1-13-5-6-14(2)19(9-13)21-20(22(28)15-7-8-15)23(29)24(30)27(21)18-11-16(25(31)33-3)10-17(12-18)26(32)34-4/h5-6,9-12,15,21,29H,7-8H2,1-4H3
InChIKeyHJSRPRSAVMJJJG-UHFFFAOYSA-N
XLogP3.76
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[3-(cyclopropanecarbonyl)-2-(2,5-dimethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[3-(cyclopropanecarbonyl)-2-(2,5-dimethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzene-1,3-dicarboxylate (CID 51111373) is dimethyl 5-[3-(cyclopropanecarbonyl)-2-(2,5-dimethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[3-(cyclopropanecarbonyl)-2-(2,5-dimethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[3-(cyclopropanecarbonyl)-2-(2,5-dimethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C(O)=C(C(=O)C3CC3)C2c2cc(C)ccc2C)c1.
What is the InChIKey of dimethyl 5-[3-(cyclopropanecarbonyl)-2-(2,5-dimethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzene-1,3-dicarboxylate?
The InChIKey is HJSRPRSAVMJJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO7/c1-13-5-6-14(2)19(9-13)21-20(22(28)15-7-8-15)23(29)24(30)27(21)18-11-16(25(31)33-3)10-17(12-18)26(32)34-4/h5-6,9-12,15,21,29H,7-8H2,1-4H3.
What are the key properties of dimethyl 5-[3-(cyclopropanecarbonyl)-2-(2,5-dimethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzene-1,3-dicarboxylate?
dimethyl 5-[3-(cyclopropanecarbonyl)-2-(2,5-dimethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzene-1,3-dicarboxylate has a molecular weight of 463.49 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[3-(cyclopropanecarbonyl)-2-(2,5-dimethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 51111373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).