dimethyl 2,5-dibenzoyl-1-cyclohexylpyrrole-3,4-dicarboxylate

C28H27NO6 — CID 10504659

IUPACdimethyl 2,5-dibenzoyl-1-cyclohexylpyrrole-3,4-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c(C(=O)c2ccccc2)n(C2CCCCC2)c1C(=O)c1ccccc1
InChIInChI=1S/C28H27NO6/c1-34-27(32)21-22(28(33)35-2)24(26(31)19-14-8-4-9-15-19)29(20-16-10-5-11-17-20)23(21)25(30)18-12-6-3-7-13-18/h3-4,6-9,12-15,20H,5,10-11,16-17H2,1-2H3
InChIKeyNEKWLDRQROPJGJ-UHFFFAOYSA-N
MW473.53 g/mol
LogP5.03
Rot. Bonds7

About dimethyl 2,5-dibenzoyl-1-cyclohexylpyrrole-3,4-dicarboxylate

dimethyl 2,5-dibenzoyl-1-cyclohexylpyrrole-3,4-dicarboxylate (PubChem CID 10504659) has the molecular formula C28H27NO6 and a molecular weight of 473.53 g/mol. Its IUPAC name is dimethyl 2,5-dibenzoyl-1-cyclohexylpyrrole-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,5-dibenzoyl-1-cyclohexylpyrrole-3,4-dicarboxylate
PubChem CID10504659
Molecular FormulaC28H27NO6
Molecular Weight473.53 g/mol
Exact Mass473.18
IUPAC Namedimethyl 2,5-dibenzoyl-1-cyclohexylpyrrole-3,4-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c(C(=O)c2ccccc2)n(C2CCCCC2)c1C(=O)c1ccccc1
InChIInChI=1S/C28H27NO6/c1-34-27(32)21-22(28(33)35-2)24(26(31)19-14-8-4-9-15-19)29(20-16-10-5-11-17-20)23(21)25(30)18-12-6-3-7-13-18/h3-4,6-9,12-15,20H,5,10-11,16-17H2,1-2H3
InChIKeyNEKWLDRQROPJGJ-UHFFFAOYSA-N
XLogP5.03
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.53
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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(1-cyclohexylpyrrol-2-yl)-phenylmethanone
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dimethyl 3-benzoylpyrrolo[2,1-a]phthalazine-1,2-dicarboxylate
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trimethyl 1-cyclohexyl-2-methyl-6-oxopyridine-3,4,5-tricarboxylate
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CID 10566210
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CID 139914532
dimethyl 7-benzoyl-3-methylpyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate
CID 11451009
dimethyl 2-benzoyl-1-benzyl-5-phenylpyrrole-3,4-dicarboxylate
CID 102386187
dimethyl 1-benzoyl-6H-indeno[1,2-e]indolizine-2,3-dicarboxylate
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CID 157228504
CID 157228504

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,5-dibenzoyl-1-cyclohexylpyrrole-3,4-dicarboxylate?
The IUPAC name of dimethyl 2,5-dibenzoyl-1-cyclohexylpyrrole-3,4-dicarboxylate (CID 10504659) is dimethyl 2,5-dibenzoyl-1-cyclohexylpyrrole-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 2,5-dibenzoyl-1-cyclohexylpyrrole-3,4-dicarboxylate?
The canonical SMILES for dimethyl 2,5-dibenzoyl-1-cyclohexylpyrrole-3,4-dicarboxylate is COC(=O)c1c(C(=O)OC)c(C(=O)c2ccccc2)n(C2CCCCC2)c1C(=O)c1ccccc1.
What is the InChIKey of dimethyl 2,5-dibenzoyl-1-cyclohexylpyrrole-3,4-dicarboxylate?
The InChIKey is NEKWLDRQROPJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO6/c1-34-27(32)21-22(28(33)35-2)24(26(31)19-14-8-4-9-15-19)29(20-16-10-5-11-17-20)23(21)25(30)18-12-6-3-7-13-18/h3-4,6-9,12-15,20H,5,10-11,16-17H2,1-2H3.
What are the key properties of dimethyl 2,5-dibenzoyl-1-cyclohexylpyrrole-3,4-dicarboxylate?
dimethyl 2,5-dibenzoyl-1-cyclohexylpyrrole-3,4-dicarboxylate has a molecular weight of 473.53 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,5-dibenzoyl-1-cyclohexylpyrrole-3,4-dicarboxylate is sourced from PubChem (CID 10504659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).