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Chemical ID: 4134552
Chemical ID:
4134552
Name [?]:
4-(4-allyloxy-3-methyl-benzoyl)-5-(4-dimethylaminophenyl)-3-hydroxy-1-(2-morpholinoethyl)-5H-pyrrol-2-one
SMILES [?]:
Cc1cc(ccc1OCC=C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)N(C)C)CCN4CCOCC4)O
InChi [?]:
InChI=1/C29H35N3O5/c1-5-16-37-24-11-8-22(19-20(24)2)27(33)25-26(21-6-9-23(10-7-21)30(3)4)32(29(35)28(25)34)13-12-31-14-17-36-18-15-31/h5-11,19,26,34H,1,12-18H2,2-4H3
InChi Info:
AuxInfo=1/0/N:11,1,27,28,10,21,25,5,22,24,6,30,29,32,36,9,33,35,3,2,20,4,23,7,14,19,12,15,16,26,31,18,13,37,17,34,8/E:(3,4)(6,7)(9,10)(14,15)(17,18)/rA:37cCCCCCCCOCCCCOCCCONCCCCCCCNCCCCNCCOCCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s4;d12;s12;d14;s15;d16;s16;s14s18;s19;s20;d21;s22;d23;d20s24;s23;s26;s26;s18;s29;s30;s31;s32;s33;s34;s31s35;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H35N3O5 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.1899 |
Area: | 784.197 |
Solvation: | -7.41508 |
Coulombic: | -70.6464 |
Bond Count [?]
All: | 40 |
Single: | 30 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 505.605 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 3.62 |
LogP (Chemaxon): | 1.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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