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Chemical ID: 7015763
Chemical ID:
7015763
Name [?]:
5-(3,4-dimethoxyphenyl)-3-hydroxy-1-(2-morpholinoethyl)-4-(3-propoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OC)OC)CCN4CCOCC4)O
InChi [?]:
InChI=1/C28H34N2O7/c1-4-14-37-21-7-5-6-20(17-21)26(31)24-25(19-8-9-22(34-2)23(18-19)35-3)30(28(33)27(24)32)11-10-29-12-15-36-16-13-29/h5-9,17-18,25,32H,4,10-16H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,28,26,2,7,8,6,20,21,30,29,32,36,3,33,35,10,24,19,9,5,22,23,13,18,11,14,15,31,17,12,37,16,27,25,34,4/E:(12,13)(15,16)/rA:37cCCCOCCCCCCCOCCCONCCCCCCCOCOCCCNCCOCCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;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: | 71 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.76791 |
Area: | 774.657 |
Solvation: | -10.5985 |
Coulombic: | -76.209 |
Bond Count [?]
All: | 40 |
Single: | 31 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 510.579 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 2.91 |
LogP (Chemaxon): | 0.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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