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Chemical ID: 4419493
Chemical ID:
4419493
Name [?]:
4-benzoyl-1-(3-diethylaminopropyl)-3-hydroxy-5-(3,4,5-trimethoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCN(CC)CCCN1C(C(=C(C1=O)O)C(=O)c2ccccc2)c3cc(c(c(c3)OC)OC)OC
InChi [?]:
InChI=1/C27H34N2O6/c1-6-28(7-2)14-11-15-29-23(19-16-20(33-3)26(35-5)21(17-19)34-4)22(25(31)27(29)32)24(30)18-12-9-8-10-13-18/h8-10,12-13,16-17,23,31H,6-7,11,14-15H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,5,31,35,33,2,4,21,20,22,7,19,23,6,8,29,25,18,24,28,26,11,10,16,12,27,13,3,9,17,15,14,30,34,32/E:(1,2)(3,4)(6,7)(9,10)(12,13)(16,17)(20,21)(33,34)/rA:35cCCNCCCCCNCCCCOOCOCCCCCCCCCCCCOCOCOC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s10;d11;s9s12;d13;s12;s11;d16;s16;s18;d19;s20;d21;d18s22;s10;s24;d25;s26;d27;d24s28;s28;s30;s27;s32;s26;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H34N2O6 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.1008 |
Area: | 719.644 |
Solvation: | -8.8903 |
Coulombic: | -69.2416 |
Bond Count [?]
All: | 37 |
Single: | 28 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 482.569 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 3.6 |
LogP (Chemaxon): | -0.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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