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Chemical ID: 7004912
Chemical ID:
7004912
Name [?]:
4-(2,5-dimethylbenzoyl)-3-hydroxy-5-(4-methoxyphenyl)-1-(3-morpholinopropyl)-5H-pyrrol-2-one
SMILES [?]:
Cc1ccc(c(c1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)OC)CCCN4CCOCC4)O)C
InChi [?]:
InChI=1/C27H32N2O5/c1-18-5-6-19(2)22(17-18)25(30)23-24(20-7-9-21(33-3)10-8-20)29(27(32)26(23)31)12-4-11-28-13-15-34-16-14-28/h5-10,17,24,31H,4,11-16H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,34,23,25,3,4,17,21,18,20,26,24,28,32,29,31,7,2,5,16,19,6,10,15,8,11,12,27,14,9,33,13,22,30/E:(7,8)(9,10)(13,14)(15,16)/rA:34cCCCCCCCCOCCCONCCCCCCCOCCCCNCCOCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s19;s22;s14;s24;s25;s26;s27;s28;s29;s30;s27s31;s11;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H32N2O5 |
All Atoms: | 66 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.83767 |
Area: | 678.582 |
Solvation: | -7.12688 |
Coulombic: | -63.0715 |
Bond Count [?]
All: | 37 |
Single: | 28 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 464.553 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.8 |
LogP (Chemaxon): | 0.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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