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Chemical ID: 4850936
Chemical ID:
4850936
Name [?]:
3-hydroxy-1-(2-morpholinoethyl)-4-(4-propoxybenzoyl)-5-(4-tert-butylphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C(C)(C)C)CCN4CCOCC4)O
InChi [?]:
InChI=1/C30H38N2O5/c1-5-18-37-24-12-8-22(9-13-24)27(33)25-26(21-6-10-23(11-7-21)30(2,3)4)32(29(35)28(25)34)15-14-31-16-19-36-20-17-31/h6-13,26,34H,5,14-20H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,26,27,28,2,20,24,7,9,21,23,6,10,30,29,32,36,3,33,35,19,8,22,5,13,18,11,14,15,25,31,17,12,37,16,34,4/E:(2,3,4)(6,7)(8,9)(10,11)(12,13)(16,17)(19,20)/rA:37cCCCOCCCCCCCOCCCONCCCCCCCCCCCCCNCCOCCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s22;s25;s25;s25;s17;s29;s30;s31;s32;s33;s34;s31s35;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H38N2O5 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.1584 |
Area: | 789.567 |
Solvation: | -6.58078 |
Coulombic: | -65.227 |
Bond Count [?]
All: | 40 |
Single: | 31 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 506.633 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 5.16 |
LogP (Chemaxon): | 2.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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