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Chemical ID: 7015582
Chemical ID:
7015582
Name [?]:
methyl 4-[3-(3-ethoxybenzoyl)-4-hydroxy-1-(3-morpholinopropyl)-5-oxo-2H-pyrrol-2-yl]benzoate
SMILES [?]:
CCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C(=O)OC)CCCN4CCOCC4)O
InChi [?]:
InChI=1/C28H32N2O7/c1-3-37-22-7-4-6-21(18-22)25(31)23-24(19-8-10-20(11-9-19)28(34)35-2)30(27(33)26(23)32)13-5-12-29-14-16-36-17-15-29/h4,6-11,18,24,32H,3,5,12-17H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,27,2,6,29,7,5,19,23,20,22,30,28,32,36,33,35,9,18,21,8,4,12,17,10,13,14,24,31,16,11,37,15,25,26,34,3/E:(8,9)(10,11)(14,15)(16,17)/rA:37cCCOCCCCCCCOCCCONCCCCCCCCOOCCCCNCCOCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;d10;s10;d12;s13;d14;s14;s12s16;s17;s18;d19;s20;d21;d18s22;s21;d24;s24;s26;s16;s28;s29;s30;s31;s32;s33;s34;s31s35;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H32N2O7 |
All Atoms: | 69 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.7194 |
Area: | 788.706 |
Solvation: | -7.99824 |
Coulombic: | -82.5084 |
Bond Count [?]
All: | 40 |
Single: | 30 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 508.563 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 3.28 |
LogP (Chemaxon): | -0.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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