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Chemical ID: 7018835
Chemical ID:
7018835
Name [?]:
methyl 4-[3-(2,5-dimethylbenzoyl)-4-hydroxy-1-(3-methoxypropyl)-5-oxo-2H-pyrrol-2-yl]benzoate
SMILES [?]:
Cc1ccc(c(c1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C(=O)OC)CCCOC)O)C
InChi [?]:
InChI=1/C25H27NO6/c1-15-6-7-16(2)19(14-15)22(27)20-21(17-8-10-18(11-9-17)25(30)32-4)26(12-5-13-31-3)24(29)23(20)28/h6-11,14,21,28H,5,12-13H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,32,30,25,27,3,4,17,21,18,20,26,28,7,2,5,16,19,6,10,15,8,11,12,22,14,9,31,13,23,29,24/E:(8,9)(10,11)/rA:32cCCCCCCCCOCCCONCCCCCCCCOOCCCCOCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s19;d22;s22;s24;s14;s26;s27;s28;s29;s11;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H27NO6 |
All Atoms: | 59 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.067 |
Area: | 656.674 |
Solvation: | -6.34984 |
Coulombic: | -70.7179 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 437.485 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.18 |
LogP (Chemaxon): | 2.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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