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Chemical ID: 6615043
Chemical ID:
6615043
Name [?]:
5-(4-butoxyphenyl)-1-(3-diethylaminopropyl)-4-(4-ethoxybenzoyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1ccc(cc1)C2C(=C(C(=O)N2CCCN(CC)CC)O)C(=O)c3ccc(cc3)OCC
InChi [?]:
InChI=1/C30H40N2O5/c1-5-9-21-37-25-15-11-22(12-16-25)27-26(28(33)23-13-17-24(18-14-23)36-8-4)29(34)30(35)32(27)20-10-19-31(6-2)7-3/h11-18,27,34H,5-10,19-21H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,23,25,37,2,22,24,36,3,19,8,10,30,34,7,11,31,33,20,18,4,9,29,32,6,13,12,27,14,15,21,17,28,26,16,35,5/E:(2,3)(6,7)(11,12)(13,14)(15,16)(17,18)/rA:37cCCCCOCCCCCCCCCCONCCCNCCCCOCOCCCCCCOCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;s12;d13;s14;d15;s12s15;s17;s18;s19;s20;s21;s22;s21;s24;s14;s13;d27;s27;s29;d30;s31;d32;d29s33;s32;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H40N2O5 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.2382 |
Area: | 837.41 |
Solvation: | -6.69708 |
Coulombic: | -63.5934 |
Bond Count [?]
All: | 39 |
Single: | 30 |
Double: | 9 |
Rotors: | 15 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 508.649 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 5.86 |
LogP (Chemaxon): | 1.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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