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Chemical ID: 5695697
Chemical ID:
5695697
Name [?]:
[1-(2-diethylammonioethyl)-2-(4-fluorophenyl)-4,5-dioxo-pyrrolidin-3-ylidene]-(4-methoxy-3-methyl-phenyl)-methanolate
SMILES [?]:
CC[NH+](CC)CCN1C(C(=C(c2ccc(c(c2)C)OC)[O-])C(=O)C1=O)c3ccc(cc3)F
InChi [?]:
InChI=1/C25H29FN2O4/c1-5-27(6-2)13-14-28-22(17-7-10-19(26)11-8-17)21(24(30)25(28)31)23(29)18-9-12-20(32-4)16(3)15-18/h7-12,15,22,29H,5-6,13-14H2,1-4H3
InChi Info:
AuxInfo=1/1/N:1,5,18,20,2,4,27,31,13,28,30,14,6,7,17,16,26,12,29,15,10,9,11,22,24,32,3,8,21,23,25,19/E:(1,2)(5,6)(7,8)(10,11)/rA:32cCCN+CCCCNCCCCCCCCCCOCO-COCOCCCCCCF/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;w10;s11;s12;d13;s14;d15;d12s16;s16;s15;s19;s11;s10;d22;s8s22;d24;s9;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H29FN2O4 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -40.0012 |
Area: | 621.481 |
Solvation: | -55.5382 |
Coulombic: | -15.0097 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 440.507 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.56 |
LogP (Chemaxon): | 0.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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