Chemical ID: 5690028

CCOc1ccc(cc1)C2C(=C(c3ccc(c(c3)C)OCC(C)C)[O-])C(=O)C(=O)N2Cc4ccc[nH+]c4
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

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