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Chemical ID: 7017721
Chemical ID:
7017721
Name [?]:
4-(3-butoxybenzoyl)-1-(3-diethylaminopropyl)-5-(3,4-dimethoxyphenyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OC)OC)CCCN(CC)CC)O
InChi [?]:
InChI=1/C30H40N2O6/c1-6-9-18-38-23-13-10-12-22(19-23)28(33)26-27(21-14-15-24(36-4)25(20-21)37-5)32(30(35)29(26)34)17-11-16-31(7-2)8-3/h10,12-15,19-20,27,34H,6-9,11,16-18H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,35,37,29,27,2,34,36,3,8,31,9,7,21,22,32,30,4,11,25,20,10,6,23,24,14,19,12,15,16,33,18,13,38,17,28,26,5/E:(2,3)(7,8)/rA:38cCCCCOCCCCCCCOCCCONCCCCCCCOCOCCCCNCCCCO/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;s18;s30;s31;s32;s33;s34;s33;s36;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H40N2O6 |
All Atoms: | 78 |
Heavy Atoms: | 38 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.6596 |
Area: | 836.34 |
Solvation: | -9.24889 |
Coulombic: | -68.9801 |
Bond Count [?]
All: | 40 |
Single: | 31 |
Double: | 9 |
Rotors: | 15 |
Chiral: | 0 |
Rigid Segments: | 12 |
Chemical Properties
Molecular Weight: | 524.648 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 5.08 |
LogP (Chemaxon): | 0.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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