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Chemical ID: 6612911
Chemical ID:
6612911
Name [?]:
5-(3,4-dimethoxyphenyl)-4-(4-ethoxy-2-methyl-benzoyl)-3-hydroxy-1-(2-morpholinoethyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1ccc(c(c1)C)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OC)OC)CCN4CCOCC4)O
InChi [?]:
InChI=1/C28H34N2O7/c1-5-37-20-7-8-21(18(2)16-20)26(31)24-25(19-6-9-22(34-3)23(17-19)35-4)30(28(33)27(24)32)11-10-29-12-14-36-15-13-29/h6-9,16-17,25,32H,5,10-15H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,10,28,26,2,20,5,6,21,30,29,32,36,33,35,9,24,8,19,4,7,22,23,13,18,11,14,15,31,17,12,37,16,27,25,34,3/E:(12,13)(14,15)/rA:37cCCOCCCCCCCCOCCCONCCCCCCCOCOCCCNCCOCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s7;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s23;s25;s22;s27;s17;s29;s30;s31;s32;s33;s34;s31s35;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H34N2O7 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.29978 |
Area: | 753.789 |
Solvation: | -9.54495 |
Coulombic: | -76.9985 |
Bond Count [?]
All: | 40 |
Single: | 31 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 510.579 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 2.99 |
LogP (Chemaxon): | 0.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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