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Chemical ID: 7035944
Chemical ID:
7035944
Name [?]:
3-hydroxy-4-(4-methoxybenzoyl)-1-(2-morpholinoethyl)-5-(3-pentoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCCOc1cccc(c1)C2C(=C(C(=O)N2CCN3CCOCC3)O)C(=O)c4ccc(cc4)OC
InChi [?]:
InChI=1/C29H36N2O6/c1-3-4-5-17-37-24-8-6-7-22(20-24)26-25(27(32)21-9-11-23(35-2)12-10-21)28(33)29(34)31(26)14-13-30-15-18-36-19-16-30/h6-12,20,26,33H,3-5,13-19H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,37,2,3,4,9,10,8,31,35,32,34,20,19,22,26,5,23,25,12,30,11,33,7,14,13,28,15,16,21,18,29,27,17,36,24,6/E:(9,10)(11,12)(15,16)(18,19)/rA:37cCCCCCOCCCCCCCCCCONCCNCCOCCOCOCCCCCCOC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s11;s13;d14;s15;d16;s13s16;s18;s19;s20;s21;s22;s23;s24;s21s25;s15;s14;d28;s28;s30;d31;s32;d33;d30s34;s33;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H36N2O6 |
All Atoms: | 73 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.1186 |
Area: | 799.427 |
Solvation: | -7.86703 |
Coulombic: | -71.4186 |
Bond Count [?]
All: | 40 |
Single: | 31 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 508.606 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 4.4 |
LogP (Chemaxon): | 1.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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