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Chemical ID: 4372413
Chemical ID:
4372413
Name [?]:
1,3-diphenyl-5-[(4-prop-2-ynoxyphenyl)methylene]hexahydropyrimidine-2,4,6-trione
SMILES [?]:
C#CCOc1ccc(cc1)C=C2C(=O)N(C(=O)N(C2=O)c3ccccc3)c4ccccc4
InChi [?]:
InChI=1/C26H18N2O4/c1-2-17-32-22-15-13-19(14-16-22)18-23-24(29)27(20-9-5-3-6-10-20)26(31)28(25(23)30)21-11-7-4-8-12-21/h1,3-16,18H,17H2
InChi Info:
AuxInfo=1/0/N:1,2,24,30,23,25,29,31,22,26,28,32,7,9,6,10,3,11,8,21,27,5,12,19,13,16,18,15,20,14,17,4/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(20,21)(24,25)(27,28)(29,30)/rA:32nCCCOCCCCCCCCCONCONCOCCCCCCCCCCCC/rB:t1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s12;d13;s13;s15;d16;s16;s12s18;d19;s18;s21;d22;s23;d24;d21s25;s15;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H18N2O4 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3404 |
Area: | 646.486 |
Solvation: | -4.82177 |
Coulombic: | -55.9149 |
Bond Count [?]
All: | 35 |
Single: | 21 |
Double: | 13 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 422.432 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.29 |
LogP (Chemaxon): | 4.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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