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Chemical ID: 4655490
Chemical ID:
4655490
Name [?]:
4-(4-benzyloxy-2-methyl-benzoyl)-1-(3-dimethylaminopropyl)-3-hydroxy-5-(4-hydroxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
Cc1cc(ccc1C(=O)C2=C(C(=O)N(C2c3ccc(cc3)O)CCCN(C)C)O)OCc4ccccc4
InChi [?]:
InChI=1/C30H32N2O5/c1-20-18-24(37-19-21-8-5-4-6-9-21)14-15-25(20)28(34)26-27(22-10-12-23(33)13-11-22)32(30(36)29(26)35)17-7-16-31(2)3/h4-6,8-15,18,27,33,35H,7,16-17,19H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,27,28,35,34,36,24,33,37,17,21,18,20,5,6,25,23,3,31,2,32,16,19,4,7,10,15,8,11,12,26,14,22,9,29,13,30/E:(2,3)(5,6)(8,9)(10,11)(12,13)/rA:37cCCCCCCCCOCCCONCCCCCCCOCCCNCCOOCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s19;s14;s23;s24;s25;s26;s26;s11;s4;s30;s31;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H32N2O5 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.9249 |
Area: | 755.579 |
Solvation: | -6.96452 |
Coulombic: | -72.4499 |
Bond Count [?]
All: | 40 |
Single: | 28 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 500.586 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 5.07 |
LogP (Chemaxon): | 1.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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