ethyl 2-amino-5-(4-methylphenyl)-4,4-diphenylpyrrole-3-carboxylate

C26H24N2O2 — CID 101194388

IUPACethyl 2-amino-5-(4-methylphenyl)-4,4-diphenylpyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(N)N=C(c2ccc(C)cc2)C1(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H24N2O2/c1-3-30-25(29)22-24(27)28-23(19-16-14-18(2)15-17-19)26(22,20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-17H,3,27H2,1-2H3
InChIKeyOAACSCKFNNOJER-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.52
Rot. Bonds5

About ethyl 2-amino-5-(4-methylphenyl)-4,4-diphenylpyrrole-3-carboxylate

ethyl 2-amino-5-(4-methylphenyl)-4,4-diphenylpyrrole-3-carboxylate (PubChem CID 101194388) has the molecular formula C26H24N2O2 and a molecular weight of 396.49 g/mol. Its IUPAC name is ethyl 2-amino-5-(4-methylphenyl)-4,4-diphenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-5-(4-methylphenyl)-4,4-diphenylpyrrole-3-carboxylate
PubChem CID101194388
Molecular FormulaC26H24N2O2
Molecular Weight396.49 g/mol
Exact Mass396.18
IUPAC Nameethyl 2-amino-5-(4-methylphenyl)-4,4-diphenylpyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(N)N=C(c2ccc(C)cc2)C1(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H24N2O2/c1-3-30-25(29)22-24(27)28-23(19-16-14-18(2)15-17-19)26(22,20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-17H,3,27H2,1-2H3
InChIKeyOAACSCKFNNOJER-UHFFFAOYSA-N
XLogP4.52
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 10922668
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CID 100922090
ethyl (1R,8S)-1,8,10-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9-carboxylate
CID 40734135
ethyl (1S,8R)-1,8,10-triphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9-carboxylate
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ethyl benzoate;toluene
CID 23150750
3-(4-methylphenyl)-2-phenylazirine-2-carboxamide
CID 101078186
ethyl acetate;1-methyl-4-phenylbenzene
CID 54016895
ethyl 1-hydroxy-1-methyl-3-(4-methylphenyl)indene-2-carboxylate
CID 11312864
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl 5-hydroxy-5-phenyl-4H-1,2-oxazole-3-carboxylate
CID 131845862
ethane;ethyl 4-methylbenzoate
CID 142095143

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-(4-methylphenyl)-4,4-diphenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 2-amino-5-(4-methylphenyl)-4,4-diphenylpyrrole-3-carboxylate (CID 101194388) is ethyl 2-amino-5-(4-methylphenyl)-4,4-diphenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-5-(4-methylphenyl)-4,4-diphenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-amino-5-(4-methylphenyl)-4,4-diphenylpyrrole-3-carboxylate is CCOC(=O)C1=C(N)N=C(c2ccc(C)cc2)C1(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 2-amino-5-(4-methylphenyl)-4,4-diphenylpyrrole-3-carboxylate?
The InChIKey is OAACSCKFNNOJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O2/c1-3-30-25(29)22-24(27)28-23(19-16-14-18(2)15-17-19)26(22,20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-17H,3,27H2,1-2H3.
What are the key properties of ethyl 2-amino-5-(4-methylphenyl)-4,4-diphenylpyrrole-3-carboxylate?
ethyl 2-amino-5-(4-methylphenyl)-4,4-diphenylpyrrole-3-carboxylate has a molecular weight of 396.49 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-(4-methylphenyl)-4,4-diphenylpyrrole-3-carboxylate is sourced from PubChem (CID 101194388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).