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Chemical ID: 5271371
Chemical ID:
5271371
Name [?]:
3-hydroxy-5-(4-hydroxyphenyl)-4-(4-isobutoxybenzoyl)-1-(3-methoxypropyl)-5H-pyrrol-2-one
SMILES [?]:
CC(C)COc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)O)CCCOC)O
InChi [?]:
InChI=1/C25H29NO6/c1-16(2)15-32-20-11-7-18(8-12-20)23(28)21-22(17-5-9-19(27)10-6-17)26(13-4-14-31-3)25(30)24(21)29/h5-12,16,22,27,29H,4,13-15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,31,28,21,25,8,10,22,24,7,11,27,29,4,2,20,9,23,6,14,19,12,15,16,18,26,13,32,17,30,5/E:(1,2)(5,6)(7,8)(9,10)(11,12)/rA:32cCCCCOCCCCCCCOCCCONCCCCCCCOCCCOCO/rB:s1;s2;s2;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;d14;s15;d16;s16;s14s18;s19;s20;d21;s22;d23;d20s24;s23;s18;s27;s28;s29;s30;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H29NO6 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.2577 |
Area: | 707.58 |
Solvation: | -7.43184 |
Coulombic: | -74.3885 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 439.501 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 3.95 |
LogP (Chemaxon): | 2.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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