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Chemical ID: 7015049
Chemical ID:
7015049
Name [?]:
4-(3-butoxybenzoyl)-1-(3-dimethylaminopropyl)-3-hydroxy-5-(4-hydroxy-3-methoxy-phenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OC)O)CCCN(C)C)O
InChi [?]:
InChI=1/C27H34N2O6/c1-5-6-15-35-20-10-7-9-19(16-20)25(31)23-24(18-11-12-21(30)22(17-18)34-4)29(27(33)26(23)32)14-8-13-28(2)3/h7,9-12,16-17,24,30,32H,5-6,8,13-15H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,33,34,27,2,3,8,30,9,7,21,22,31,29,4,11,25,20,10,6,23,24,14,19,12,15,16,32,18,28,13,35,17,26,5/E:(2,3)/rA:35cCCCCOCCCCCCCOCCCONCCCCCCCOCOCCCNCCO/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;s18;s29;s30;s31;s32;s32;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H34N2O6 |
All Atoms: | 69 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.7761 |
Area: | 766.001 |
Solvation: | -8.37396 |
Coulombic: | -77.8837 |
Bond Count [?]
All: | 37 |
Single: | 28 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 482.569 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 4.18 |
LogP (Chemaxon): | -0.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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