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Chemical ID: 7017718
Chemical ID:
7017718
Name [?]:
4-(3-butoxybenzoyl)-1-(3-diethylaminopropyl)-5-(4-ethoxyphenyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)OCC)CCCN(CC)CC)O
InChi [?]:
InChI=1/C30H40N2O5/c1-5-9-20-37-25-13-10-12-23(21-25)28(33)26-27(22-14-16-24(17-15-22)36-8-4)32(30(35)29(26)34)19-11-18-31(6-2)7-3/h10,12-17,21,27,34H,5-9,11,18-20H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,34,36,28,2,33,35,27,3,8,30,9,7,21,25,22,24,31,29,4,11,20,10,23,6,14,19,12,15,16,32,18,13,37,17,26,5/E:(2,3)(6,7)(14,15)(16,17)/rA:37cCCCCOCCCCCCCOCCCONCCCCCCCOCCCCCNCCCCO/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;s23;s26;s27;s18;s29;s30;s31;s32;s33;s32;s35;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H40N2O5 |
All Atoms: | 77 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.9381 |
Area: | 833.749 |
Solvation: | -6.90564 |
Coulombic: | -63.3418 |
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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