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Chemical ID: 4813616
Chemical ID:
4813616
Name [?]:
4-(4-benzyloxy-2-methyl-benzoyl)-1-(3-dimethylaminopropyl)-3-hydroxy-5-phenyl-5H-pyrrol-2-one
SMILES [?]:
Cc1cc(ccc1C(=O)C2=C(C(=O)N(C2c3ccccc3)CCCN(C)C)O)OCc4ccccc4
InChi [?]:
InChI=1/C30H32N2O4/c1-21-19-24(36-20-22-11-6-4-7-12-22)15-16-25(21)28(33)26-27(23-13-8-5-9-14-23)32(30(35)29(26)34)18-10-17-31(2)3/h4-9,11-16,19,27,34H,10,17-18,20H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,26,27,34,19,33,35,18,20,23,32,36,17,21,5,6,24,22,3,30,2,31,16,4,7,10,15,8,11,12,25,14,9,28,13,29/E:(2,3)(6,7)(8,9)(11,12)(13,14)/rA:36cCCCCCCCCOCCCONCCCCCCCCCCNCCOOCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s14;s22;s23;s24;s25;s25;s11;s4;s29;s30;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H32N2O4 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.5049 |
Area: | 738.439 |
Solvation: | -5.95605 |
Coulombic: | -57.6108 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 484.586 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.47 |
LogP (Chemaxon): | 1.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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