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Chemical ID: 5691453
Chemical ID:
5691453
Name [?]:
(4-chlorophenyl)-[4,5-dioxo-2-(3-propoxyphenyl)-1-(1H-pyridin-5-ylmethyl)pyrrolidin-3-ylidene]-methanolate
SMILES [?]:
CCCOc1cccc(c1)C2C(=C(c3ccc(cc3)Cl)[O-])C(=O)C(=O)N2Cc4ccc[nH+]c4
InChi [?]:
InChI=1/C26H23ClN2O4/c1-2-13-33-21-7-3-6-19(14-21)23-22(24(30)18-8-10-20(27)11-9-18)25(31)26(32)29(23)16-17-5-4-12-28-15-17/h3-12,14-15,23,30H,2,13,16H2,1H3
InChi Info:
AuxInfo=1/1/N:1,2,7,30,29,8,6,15,19,16,18,31,3,10,33,27,28,14,9,17,5,12,11,13,22,24,20,32,26,21,23,25,4/E:(8,9)(10,11)/rA:33cCCCOCCCCCCCCCCCCCCCClO-COCONCCCCCN+C/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;s11;w12;s13;s14;d15;s16;d17;d14s18;s17;s13;s12;d22;s22;d24;s11s24;s26;s27;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H23ClN2O4 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -42.2113 |
Area: | 660.887 |
Solvation: | -58.7335 |
Coulombic: | -33.2594 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 462.925 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.33 |
LogP (Chemaxon): | 2.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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