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Chemical ID: 4856242
Chemical ID:
4856242
Name [?]:
1-(3-dimethylaminopropyl)-3-hydroxy-5-(4-hydroxy-3-methoxy-phenyl)-4-[4-(m-tolylmethoxy)benzoyl]-5H-pyrrol-2-one
SMILES [?]:
Cc1cccc(c1)COc2ccc(cc2)C(=O)C3=C(C(=O)N(C3c4ccc(c(c4)OC)O)CCCN(C)C)O
InChi [?]:
InChI=1/C31H34N2O6/c1-20-7-5-8-21(17-20)19-39-24-12-9-22(10-13-24)29(35)27-28(23-11-14-25(34)26(18-23)38-4)33(31(37)30(27)36)16-6-15-32(2)3/h5,7-14,17-18,28,34,36H,6,15-16,19H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,37,38,31,4,34,3,5,12,14,25,11,15,26,35,33,7,29,8,2,6,13,24,10,27,28,18,23,16,19,20,36,22,32,17,39,21,30,9/E:(2,3)(9,10)(12,13)/rA:39cCCCCCCCCOCCCCCCCOCCCONCCCCCCCOCOCCCNCCO/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;d11;s12;d13;d10s14;s13;d16;s16;d18;s19;d20;s20;s18s22;s23;s24;d25;s26;d27;d24s28;s28;s30;s27;s22;s33;s34;s35;s36;s36;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H34N2O6 |
All Atoms: | 39 |
Heavy Atoms: | 39 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.7752 |
Area: | 820.975 |
Solvation: | -8.74912 |
Coulombic: | -78.7924 |
Bond Count [?]
All: | 42 |
Single: | 30 |
Double: | 12 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 530.612 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 4.98 |
LogP (Chemaxon): | 0.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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