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Chemical ID: 5691482
Chemical ID:
5691482
Name [?]:
[4,5-dioxo-2-phenyl-1-(1H-pyridin-5-ylmethyl)pyrrolidin-3-ylidene]-(4-isobutoxy-3-methyl-phenyl)-methanolate
SMILES [?]:
Cc1cc(ccc1OCC(C)C)C(=C2C(N(C(=O)C2=O)Cc3ccc[nH+]c3)c4ccccc4)[O-]
InChi [?]:
InChI=1/C28H28N2O4/c1-18(2)17-34-23-12-11-22(14-19(23)3)26(31)24-25(21-9-5-4-6-10-21)30(28(33)27(24)32)16-20-8-7-13-29-15-20/h4-15,18,25,31H,16-17H2,1-3H3
InChi Info:
AuxInfo=1/1/N:11,12,1,31,30,32,24,23,29,33,5,6,25,3,27,21,9,10,2,22,28,4,7,14,15,13,19,17,26,16,34,20,18,8/E:(1,2)(5,6)(9,10)/rA:34cCCCCCCCOCCCCCCCNCOCOCCCCCN+CCCCCCCO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;s10;s4;w13;s14;s15;s16;d17;s14s17;d19;s16;s21;s22;d23;s24;d25;d22s26;s15;s28;d29;s30;d31;d28s32;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H28N2O4 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -41.6622 |
Area: | 643.574 |
Solvation: | -57.7516 |
Coulombic: | -34.4741 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 456.533 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.23 |
LogP (Chemaxon): | 3.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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