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Chemical ID: 7017607
Chemical ID:
7017607
Name [?]:
1-(3-diethylaminopropyl)-5-(3-ethoxy-4-hydroxy-phenyl)-3-hydroxy-4-(3-methoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCN(CC)CCCN1C(C(=C(C1=O)O)C(=O)c2cccc(c2)OC)c3ccc(c(c3)OCC)O
InChi [?]:
InChI=1/C27H34N2O6/c1-5-28(6-2)14-9-15-29-24(18-12-13-21(30)22(17-18)35-7-3)23(26(32)27(29)33)25(31)19-10-8-11-20(16-19)34-4/h8,10-13,16-17,24,30,32H,5-7,9,14-15H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,5,34,25,2,4,33,20,7,19,21,27,28,6,8,23,31,26,18,22,29,30,11,10,16,12,13,3,9,35,17,15,14,24,32/E:(1,2)(5,6)/rA:35cCCNCCCCCNCCCCOOCOCCCCCCOCCCCCCCOCCO/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s10;d11;s9s12;d13;s12;s11;d16;s16;s18;d19;s20;d21;d18s22;s22;s24;s10;s26;d27;s28;d29;d26s30;s30;s32;s33;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H34N2O6 |
All Atoms: | 69 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.7586 |
Area: | 761.598 |
Solvation: | -8.28135 |
Coulombic: | -77.4982 |
Bond Count [?]
All: | 37 |
Single: | 28 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 482.569 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 4.1 |
LogP (Chemaxon): | -0.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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