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Chemical ID: 4872513
Chemical ID:
4872513
Name [?]:
1-benzyl-5-(4-dimethylaminophenyl)-4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylcarbonyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CN(C)c1ccc(cc1)C2C(=C(C(=O)N2Cc3ccccc3)O)C(=O)c4ccc5c(c4)OCCO5
InChi [?]:
InChI=1/C28H26N2O5/c1-29(2)21-11-8-19(9-12-21)25-24(26(31)20-10-13-22-23(16-20)35-15-14-34-22)27(32)28(33)30(25)17-18-6-4-3-5-7-18/h3-13,16,25,32H,14-15,17H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,20,19,21,18,22,6,8,27,5,9,28,34,33,31,16,17,7,26,4,29,30,11,10,24,12,13,2,15,25,23,14,35,32/E:(1,2)(4,5)(6,7)(8,9)(11,12)/rA:35cCNCCCCCCCCCCCONCCCCCCCOCOCCCCCCOCCO/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;d13;s10s13;s15;s16;s17;d18;s19;d20;d17s21;s12;s11;d24;s24;s26;d27;s28;d29;d26s30;s30;s32;s33;s29s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H26N2O5 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.3164 |
Area: | 699.163 |
Solvation: | -6.16265 |
Coulombic: | -66.4871 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 470.517 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.74 |
LogP (Chemaxon): | 3.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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