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Chemical ID: 7015514
Chemical ID:
7015514
Name [?]:
4-(3-butoxybenzoyl)-5-(4-butoxy-3-methoxy-phenyl)-1-(2-dimethylaminoethyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OC)OCCCC)CCN(C)C)O
InChi [?]:
InChI=1/C30H40N2O6/c1-6-8-17-37-23-12-10-11-22(19-23)28(33)26-27(32(16-15-31(3)4)30(35)29(26)34)21-13-14-24(25(20-21)36-5)38-18-9-7-2/h10-14,19-20,27,34H,6-9,15-18H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,32,36,37,27,2,31,3,30,8,9,7,21,22,34,33,4,29,11,25,20,10,6,23,24,14,19,12,15,16,35,18,13,38,17,26,5,28/E:(3,4)/rA:38cCCCCOCCCCCCCOCCCONCCCCCCCOCOCCCCCCNCCO/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;s23;s28;s29;s30;s31;s18;s33;s34;s35;s35;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H40N2O6 |
All Atoms: | 78 |
Heavy Atoms: | 38 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.0306 |
Area: | 840.087 |
Solvation: | -8.97159 |
Coulombic: | -69.9087 |
Bond Count [?]
All: | 40 |
Single: | 31 |
Double: | 9 |
Rotors: | 15 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 524.648 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 5.23 |
LogP (Chemaxon): | 1.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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