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Chemical ID: 5295420
Chemical ID:
5295420
Name [?]:
4-(4-benzyloxybenzoyl)-1-(2-diethylaminoethyl)-3-hydroxy-5-(4-pyridyl)-5H-pyrrol-2-one
SMILES [?]:
CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OCc3ccccc3)c4ccncc4
InChi [?]:
InChI=1/C29H31N3O4/c1-3-31(4-2)18-19-32-26(22-14-16-30-17-15-22)25(28(34)29(32)35)27(33)23-10-12-24(13-11-23)36-20-21-8-6-5-7-9-21/h5-17,26,34H,3-4,18-20H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,5,2,4,28,27,29,26,30,18,22,19,21,32,36,33,35,6,7,24,25,31,17,20,10,9,15,11,12,34,3,8,16,14,13,23/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:36cCCNCCCCNCCCCOOCOCCCCCCOCCCCCCCCCCNCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;d10;s8s11;d12;s11;s10;d15;s15;s17;d18;s19;d20;d17s21;s20;s23;s24;s25;d26;s27;d28;d25s29;s9;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H31N3O4 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.1556 |
Area: | 739.152 |
Solvation: | -6.32323 |
Coulombic: | -61.0048 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 485.574 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.27 |
LogP (Chemaxon): | 0.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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