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Chemical ID: 7015048
Chemical ID:
7015048
Name [?]:
4-(3-butoxybenzoyl)-1-(3-dimethylaminopropyl)-3-hydroxy-5-(3-phenoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)Oc4ccccc4)CCCN(C)C)O
InChi [?]:
InChI=1/C32H36N2O5/c1-4-5-20-38-26-16-10-13-24(22-26)30(35)28-29(34(32(37)31(28)36)19-11-18-33(2)3)23-12-9-17-27(21-23)39-25-14-7-6-8-15-25/h6-10,12-17,21-22,29,36H,4-5,11,18-20H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,37,38,2,3,30,29,31,22,8,34,21,9,28,32,7,23,35,33,4,25,11,20,10,27,6,24,14,19,12,15,16,36,18,13,39,17,5,26/E:(2,3)(7,8)(14,15)/rA:39cCCCCOCCCCCCCOCCCONCCCCCCCOCCCCCCCCCNCCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s10;d12;s12;d14;s15;d16;s16;s14s18;s19;s20;d21;s22;d23;d20s24;s24;s26;s27;d28;s29;d30;d27s31;s18;s33;s34;s35;s36;s36;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C32H36N2O5 |
All Atoms: | 75 |
Heavy Atoms: | 39 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.4432 |
Area: | 839.151 |
Solvation: | -6.53554 |
Coulombic: | -64.8644 |
Bond Count [?]
All: | 42 |
Single: | 30 |
Double: | 12 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 528.639 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 6.16 |
LogP (Chemaxon): | 1.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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