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Chemical ID: 5287056
Chemical ID:
5287056
Name [?]:
3-hydroxy-4-(4-isopropoxybenzoyl)-5-(2-methoxyphenyl)-1-(3-methoxypropyl)-5H-pyrrol-2-one
SMILES [?]:
CC(C)Oc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccccc3OC)CCCOC)O
InChi [?]:
InChI=1/C25H29NO6/c1-16(2)32-18-12-10-17(11-13-18)23(27)21-22(19-8-5-6-9-20(19)31-4)26(14-7-15-30-3)25(29)24(21)28/h5-6,8-13,16,22,28H,7,14-15H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,31,26,21,22,28,20,23,7,9,6,10,27,29,2,8,5,19,24,13,18,11,14,15,17,12,32,16,30,25,4/E:(1,2)(10,11)(12,13)/rA:32cCCCOCCCCCCCOCCCONCCCCCCCOCCCCOCO/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s24;s25;s17;s27;s28;s29;s30;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H29NO6 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.2419 |
Area: | 680.657 |
Solvation: | -6.77448 |
Coulombic: | -66.5033 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 439.501 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.08 |
LogP (Chemaxon): | 2.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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