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Chemical ID: 5665496
Chemical ID:
5665496
Name [?]:
[2-(4-ethylphenyl)-4,5-dioxo-1-(1H-pyridin-5-ylmethyl)pyrrolidin-3-ylidene]-(4-isobutoxy-3-methyl-phenyl)-methanolate
SMILES [?]:
CCc1ccc(cc1)C2C(=C(c3ccc(c(c3)C)OCC(C)C)[O-])C(=O)C(=O)N2Cc4ccc[nH+]c4
InChi [?]:
InChI=1/C30H32N2O4/c1-5-21-8-10-23(11-9-21)27-26(29(34)30(35)32(27)17-22-7-6-14-31-16-22)28(33)24-12-13-25(20(4)15-24)36-18-19(2)3/h6-16,19,27,33H,5,17-18H2,1-4H3
InChi Info:
AuxInfo=1/1/N:1,22,23,18,2,33,32,4,8,5,7,13,14,34,17,36,30,20,21,16,3,31,6,12,15,10,9,11,25,27,35,29,24,26,28,19/E:(2,3)(8,9)(10,11)/rA:36cCCCCCCCCCCCCCCCCCCOCCCCO-COCONCCCCCN+C/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;w10;s11;s12;d13;s14;d15;d12s16;s16;s15;s19;s20;s21;s21;s11;s10;d25;s25;d27;s9s27;s29;s30;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H32N2O4 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -41.3949 |
Area: | 728.409 |
Solvation: | -59.6052 |
Coulombic: | -32.3537 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 484.586 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.13 |
LogP (Chemaxon): | 4.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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