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Chemical ID: 6425343
Chemical ID:
6425343
Name [?]:
ethyl 1-diphenylamino-4,5-dioxo-2-phenyl-pyrrole-3-carboxylate
SMILES [?]:
CCOC(=O)C1=C(N(C(=O)C1=O)N(c2ccccc2)c3ccccc3)c4ccccc4
InChi [?]:
InChI=1/C25H20N2O4/c1-2-31-25(30)21-22(18-12-6-3-7-13-18)27(24(29)23(21)28)26(19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,29,17,23,28,30,16,18,22,24,27,31,15,19,21,25,26,14,20,6,7,11,9,4,13,8,12,10,5,3/E:(4,5)(6,7)(8,9,10,11)(12,13)(14,15,16,17)(19,20)/rA:31nCCOCOCCNCOCONCCCCCCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s6s9;d11;s8;s13;s14;d15;s16;d17;d14s18;s13;s20;d21;s22;d23;d20s24;s7;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H20N2O4 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0718 |
Area: | 605.318 |
Solvation: | -4.06116 |
Coulombic: | -48.3897 |
Bond Count [?]
All: | 34 |
Single: | 21 |
Double: | 13 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 412.437 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.27 |
LogP (Chemaxon): | 3.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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