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Chemical ID: 4859618
Chemical ID:
4859618
Name [?]:
5-(4-ethylphenyl)-3-hydroxy-1-(2-methoxyethyl)-4-[4-(m-tolylmethoxy)benzoyl]-5H-pyrrol-2-one
SMILES [?]:
CCc1ccc(cc1)C2C(=C(C(=O)N2CCOC)O)C(=O)c3ccc(cc3)OCc4cccc(c4)C
InChi [?]:
InChI=1/C30H31NO5/c1-4-21-8-10-23(11-9-21)27-26(29(33)30(34)31(27)16-17-35-3)28(32)24-12-14-25(15-13-24)36-19-22-7-5-6-20(2)18-22/h5-15,18,27,33H,4,16-17,19H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,36,18,2,32,33,31,4,8,5,7,23,27,24,26,15,16,35,29,34,3,30,6,22,25,10,9,20,11,12,14,21,19,13,17,28/E:(8,9)(10,11)(12,13)(14,15)/rA:36cCCCCCCCCCCCCONCCOCOCOCCCCCCOCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d12;s9s12;s14;s15;s16;s17;s11;s10;d20;s20;s22;d23;s24;d25;d22s26;s25;s28;s29;s30;d31;s32;d33;d30s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H31NO5 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.8783 |
Area: | 761.784 |
Solvation: | -6.16625 |
Coulombic: | -61.0984 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 485.571 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.97 |
LogP (Chemaxon): | 4.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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