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Chemical ID: 7018747
Chemical ID:
7018747
Name [?]:
1-(3-dimethylaminopropyl)-4-(2,5-dimethylbenzoyl)-3-hydroxy-5-(3-phenoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
Cc1ccc(c(c1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)Oc4ccccc4)CCCN(C)C)O)C
InChi [?]:
InChI=1/C30H32N2O4/c1-20-14-15-21(2)25(18-20)28(33)26-27(32(30(35)29(26)34)17-9-16-31(3)4)22-10-8-13-24(19-22)36-23-11-6-5-7-12-23/h5-8,10-15,18-19,27,34H,9,16-17H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,36,33,34,26,25,27,18,30,17,24,28,19,3,4,31,29,7,21,2,5,16,23,20,6,10,15,8,11,12,32,14,9,35,13,22/E:(3,4)(6,7)(11,12)/rA:36cCCCCCCCCOCCCONCCCCCCCOCCCCCCCCCNCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s20;s22;s23;d24;s25;d26;d23s27;s14;s29;s30;s31;s32;s32;s11;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H32N2O4 |
All Atoms: | 68 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.3066 |
Area: | 705.014 |
Solvation: | -5.3187 |
Coulombic: | -57.219 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 484.586 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.76 |
LogP (Chemaxon): | 1.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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