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Chemical ID: 7023546
Chemical ID:
7023546
Name [?]:
1-(2-diethylaminoethyl)-4-(4-ethoxybenzoyl)-3-hydroxy-5-(4-isopentyloxy-3-methoxy-phenyl)-5H-pyrrol-2-one
SMILES [?]:
CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OCC)c3ccc(c(c3)OC)OCCC(C)C
InChi [?]:
InChI=1/C31H42N2O6/c1-7-32(8-2)17-18-33-28(23-12-15-25(26(20-23)37-6)39-19-16-21(4)5)27(30(35)31(33)36)29(34)22-10-13-24(14-11-22)38-9-3/h10-15,20-21,28,35H,7-9,16-19H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,5,25,38,39,33,2,4,24,18,22,27,19,21,28,36,6,7,35,31,37,17,26,20,29,30,10,9,15,11,12,3,8,16,14,13,32,23,34/E:(1,2)(4,5)(7,8)(10,11)(13,14)/rA:39cCCNCCCCNCCCCOOCOCCCCCCOCCCCCCCCOCOCCCCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;d10;s8s11;d12;s11;s10;d15;s15;s17;d18;s19;d20;d17s21;s20;s23;s24;s9;s26;d27;s28;d29;d26s30;s30;s32;s29;s34;s35;s36;s37;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H42N2O6 |
All Atoms: | 81 |
Heavy Atoms: | 39 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.5966 |
Area: | 852.023 |
Solvation: | -8.70392 |
Coulombic: | -70.1009 |
Bond Count [?]
All: | 41 |
Single: | 32 |
Double: | 9 |
Rotors: | 15 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 538.675 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 5.66 |
LogP (Chemaxon): | 1.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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