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Chemical ID: 5690028
Chemical ID:
5690028
Name [?]:
[2-(4-ethoxyphenyl)-4,5-dioxo-1-(1H-pyridin-5-ylmethyl)pyrrolidin-3-ylidene]-(4-isobutoxy-3-methyl-phenyl)-methanolate
SMILES [?]:
CCOc1ccc(cc1)C2C(=C(c3ccc(c(c3)C)OCC(C)C)[O-])C(=O)C(=O)N2Cc4ccc[nH+]c4
InChi [?]:
InChI=1/C30H32N2O5/c1-5-36-24-11-8-22(9-12-24)27-26(29(34)30(35)32(27)17-21-7-6-14-31-16-21)28(33)23-10-13-25(20(4)15-23)37-18-19(2)3/h6-16,19,27,33H,5,17-18H2,1-4H3
InChi Info:
AuxInfo=1/1/N:1,23,24,19,2,34,33,6,8,14,5,9,15,35,18,37,31,21,22,17,32,7,13,4,16,11,10,12,26,28,36,30,25,27,29,3,20/E:(2,3)(8,9)(11,12)/rA:37cCCOCCCCCCCCCCCCCCCCOCCCCO-COCONCCCCCN+C/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;w11;s12;s13;d14;s15;d16;d13s17;s17;s16;s20;s21;s22;s22;s12;s11;d26;s26;d28;s10s28;s30;s31;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H32N2O5 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -42.3515 |
Area: | 743.691 |
Solvation: | -60.9438 |
Coulombic: | -38.6311 |
Bond Count [?]
All: | 40 |
Single: | 28 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 500.586 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.57 |
LogP (Chemaxon): | 3.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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