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Chemical ID: 7033697
Chemical ID:
7033697
Name [?]:
4-(4-ethoxybenzoyl)-3-hydroxy-1-(2-morpholinoethyl)-5-(3-pentoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCCOc1cccc(c1)C2C(=C(C(=O)N2CCN3CCOCC3)O)C(=O)c4ccc(cc4)OCC
InChi [?]:
InChI=1/C30H38N2O6/c1-3-5-6-18-38-25-9-7-8-23(21-25)27-26(28(33)22-10-12-24(13-11-22)37-4-2)29(34)30(35)32(27)15-14-31-16-19-36-20-17-31/h7-13,21,27,34H,3-6,14-20H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,38,2,37,3,4,9,10,8,31,35,32,34,20,19,22,26,5,23,25,12,30,11,33,7,14,13,28,15,16,21,18,29,27,17,24,36,6/E:(10,11)(12,13)(16,17)(19,20)/rA:38cCCCCCOCCCCCCCCCCONCCNCCOCCOCOCCCCCCOCC/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;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H38N2O6 |
All Atoms: | 76 |
Heavy Atoms: | 38 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.936 |
Area: | 827.618 |
Solvation: | -7.75439 |
Coulombic: | -71.6822 |
Bond Count [?]
All: | 41 |
Single: | 32 |
Double: | 9 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 522.633 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 4.82 |
LogP (Chemaxon): | 1.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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