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Chemical ID: 4126793
Chemical ID:
4126793
Name [?]:
4-(4-benzyloxy-3-methyl-benzoyl)-1-(2-dimethylaminoethyl)-5-(4-ethoxyphenyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCOc1ccc(cc1)C2C(=C(C(=O)N2CCN(C)C)O)C(=O)c3ccc(c(c3)C)OCc4ccccc4
InChi [?]:
InChI=1/C31H34N2O5/c1-5-37-25-14-11-23(12-15-25)28-27(30(35)31(36)33(28)18-17-32(3)4)29(34)24-13-16-26(21(2)19-24)38-20-22-9-7-6-8-10-22/h6-16,19,28,35H,5,17-18,20H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,30,19,20,2,36,35,37,34,38,6,8,25,5,9,26,17,16,29,32,28,33,7,24,4,27,11,10,22,12,13,18,15,23,21,14,3,31/E:(3,4)(7,8)(9,10)(11,12)(14,15)/rA:38cCCOCCCCCCCCCCONCCNCCOCOCCCCCCCOCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;d13;s10s13;s15;s16;s17;s18;s18;s12;s11;d22;s22;s24;d25;s26;d27;d24s28;s28;s27;s31;s32;s33;d34;s35;d36;d33s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H34N2O5 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.1466 |
Area: | 810.224 |
Solvation: | -7.10901 |
Coulombic: | -64.2284 |
Bond Count [?]
All: | 41 |
Single: | 29 |
Double: | 12 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 514.612 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 5.24 |
LogP (Chemaxon): | 1.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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