Chemical ID: 5691482

Cc1cc(ccc1OCC(C)C)C(=C2C(N(C(=O)C2=O)Cc3ccc[nH+]c3)c4ccccc4)[O-]
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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