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Chemical ID: 4565046
Chemical ID:
4565046
Name [?]:
3-hydroxy-5-(4-hydroxyphenyl)-4-(4-methoxy-3-methyl-benzoyl)-1-(3-methoxypropyl)-5H-pyrrol-2-one
SMILES [?]:
Cc1cc(ccc1OC)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)O)CCCOC)O
InChi [?]:
InChI=1/C23H25NO6/c1-14-13-16(7-10-18(14)30-3)21(26)19-20(15-5-8-17(25)9-6-15)24(11-4-12-29-2)23(28)22(19)27/h5-10,13,20,25,27H,4,11-12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,29,9,26,19,23,5,20,22,6,25,27,3,2,18,4,21,7,12,17,10,13,14,16,24,11,30,15,28,8/E:(5,6)(8,9)/rA:30cCCCCCCCOCCOCCCONCCCCCCCOCCCOCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s4;d10;s10;d12;s13;d14;s14;s12s16;s17;s18;d19;s20;d21;d18s22;s21;s16;s25;s26;s27;s28;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H25NO6 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.61244 |
Area: | 653.36 |
Solvation: | -7.72156 |
Coulombic: | -73.0878 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 411.448 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 3.1 |
LogP (Chemaxon): | 2.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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