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Chemical ID: 4104550
Chemical ID:
4104550
Name [?]:
5-(4-dimethylaminophenyl)-4-(2,5-dimethylbenzoyl)-3-hydroxy-1-(3-morpholinopropyl)-5H-pyrrol-2-one
SMILES [?]:
Cc1ccc(c(c1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)N(C)C)CCCN4CCOCC4)O)C
InChi [?]:
InChI=1/C28H35N3O4/c1-19-6-7-20(2)23(18-19)26(32)24-25(21-8-10-22(11-9-21)29(3)4)31(28(34)27(24)33)13-5-12-30-14-16-35-17-15-30/h6-11,18,25,33H,5,12-17H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,35,23,24,26,3,4,17,21,18,20,27,25,29,33,30,32,7,2,5,16,19,6,10,15,8,11,12,22,28,14,9,34,13,31/E:(3,4)(8,9)(10,11)(14,15)(16,17)/rA:35cCCCCCCCCOCCCONCCCCCCCNCCCCCNCCOCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s19;s22;s22;s14;s25;s26;s27;s28;s29;s30;s31;s28s32;s11;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H35N3O4 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.3173 |
Area: | 700.699 |
Solvation: | -6.20012 |
Coulombic: | -62.2381 |
Bond Count [?]
All: | 38 |
Single: | 29 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 477.595 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.09 |
LogP (Chemaxon): | 1.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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