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Chemical ID: 4863164
Chemical ID:
4863164
Name [?]:
1-(3-dimethylaminopropyl)-4-(4-ethoxybenzoyl)-5-(4-ethoxy-3-methoxy-phenyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OC)OCC)CCCN(C)C)O
InChi [?]:
InChI=1/C27H34N2O6/c1-6-34-20-12-9-18(10-13-20)25(30)23-24(19-11-14-21(35-7-2)22(17-19)33-5)29(27(32)26(23)31)16-8-15-28(3)4/h9-14,17,24,31H,6-8,15-16H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,28,33,34,25,2,27,30,6,8,19,5,9,20,31,29,23,7,18,4,21,22,12,17,10,13,14,32,16,11,35,15,24,3,26/E:(3,4)(9,10)(12,13)/rA:35cCCOCCCCCCCOCCCONCCCCCCCOCOCCCCCNCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s10;d12;s13;d14;s14;s12s16;s17;s18;d19;s20;d21;d18s22;s22;s24;s21;s26;s27;s16;s29;s30;s31;s32;s32;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H34N2O6 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.0102 |
Area: | 760.003 |
Solvation: | -8.98988 |
Coulombic: | -68.3844 |
Bond Count [?]
All: | 37 |
Single: | 28 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 482.569 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 3.73 |
LogP (Chemaxon): | -0.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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