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Chemical ID: 4402126
Chemical ID:
4402126
Name [?]:
5-(4-ethylphenyl)-3-hydroxy-4-(4-methoxy-3-methyl-benzoyl)-1-(3-methoxypropyl)-5H-pyrrol-2-one
SMILES [?]:
CCc1ccc(cc1)C2C(=C(C(=O)N2CCCOC)O)C(=O)c3ccc(c(c3)C)OC
InChi [?]:
InChI=1/C25H29NO5/c1-5-17-7-9-18(10-8-17)22-21(24(28)25(29)26(22)13-6-14-30-3)23(27)19-11-12-20(31-4)16(2)15-19/h7-12,15,22,28H,5-6,13-14H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,29,19,31,2,16,4,8,5,7,24,25,15,17,28,27,3,6,23,26,10,9,21,11,12,14,22,20,13,18,30/E:(7,8)(9,10)/rA:31cCCCCCCCCCCCCONCCCOCOCOCCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d12;s9s12;s14;s15;s16;s17;s18;s11;s10;d21;s21;s23;d24;s25;d26;d23s27;s27;s26;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H29NO5 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.6298 |
Area: | 688.048 |
Solvation: | -6.57141 |
Coulombic: | -58.4935 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 423.501 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.41 |
LogP (Chemaxon): | 3.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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