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Chemical ID: 7023550
Chemical ID:
7023550
Name [?]:
1-(2-diethylaminoethyl)-3-hydroxy-5-(4-isopentyloxy-3-methoxy-phenyl)-4-(4-methoxy-2-methyl-benzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2C)OC)c3ccc(c(c3)OC)OCCC(C)C
InChi [?]:
InChI=1/C31H42N2O6/c1-8-32(9-2)15-16-33-28(22-10-13-25(26(19-22)38-7)39-17-14-20(3)4)27(30(35)31(33)36)29(34)24-12-11-23(37-6)18-21(24)5/h10-13,18-20,28,35H,8-9,14-17H2,1-7H3
InChi Info:
AuxInfo=1/0/N:1,5,38,39,23,25,33,2,4,27,19,18,28,36,6,7,35,21,31,37,22,26,20,17,29,30,10,9,15,11,12,3,8,16,14,13,24,32,34/E:(1,2)(3,4)(8,9)/rA:39cCCNCCCCNCCCCOOCOCCCCCCCOCCCCCCCOCOCCCCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;d10;s8s11;d12;s11;s10;d15;s15;s17;d18;s19;d20;d17s21;s22;s20;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: | 12.3918 |
Area: | 820.733 |
Solvation: | -8.12656 |
Coulombic: | -70.552 |
Bond Count [?]
All: | 41 |
Single: | 32 |
Double: | 9 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 538.675 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 5.67 |
LogP (Chemaxon): | 1.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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