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Chemical ID: 7015223
Chemical ID:
7015223
Name [?]:
4-(3-butoxybenzoyl)-3-hydroxy-1-(2-methoxyethyl)-5-(4-methoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)OC)CCOC)O
InChi [?]:
InChI=1/C25H29NO6/c1-4-5-14-32-20-8-6-7-18(16-20)23(27)21-22(17-9-11-19(31-3)12-10-17)26(13-15-30-2)25(29)24(21)28/h6-12,16,22,28H,4-5,13-15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,31,27,2,3,8,9,7,21,25,22,24,28,4,29,11,20,10,23,6,14,19,12,15,16,18,13,32,17,30,26,5/E:(9,10)(11,12)/rA:32cCCCCOCCCCCCCOCCCONCCCCCCCOCCCOCO/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;s18;s28;s29;s30;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H29NO6 |
All Atoms: | 61 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.0489 |
Area: | 694.461 |
Solvation: | -7.31261 |
Coulombic: | -66.0827 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 439.501 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.19 |
LogP (Chemaxon): | 2.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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