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Chemical ID: 4862449
Chemical ID:
4862449
Name [?]:
1-(2-dimethylaminoethyl)-5-(3-ethoxy-4-hydroxy-phenyl)-3-hydroxy-4-[4-(m-tolylmethoxy)benzoyl]-5H-pyrrol-2-one
SMILES [?]:
CCOc1cc(ccc1O)C2C(=C(C(=O)N2CCN(C)C)O)C(=O)c3ccc(cc3)OCc4cccc(c4)C
InChi [?]:
InChI=1/C31H34N2O6/c1-5-38-26-18-23(11-14-25(26)34)28-27(30(36)31(37)33(28)16-15-32(3)4)29(35)22-9-12-24(13-10-22)39-19-21-8-6-7-20(2)17-21/h6-14,17-18,28,34,36H,5,15-16,19H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,39,20,21,2,35,36,34,26,30,7,27,29,8,18,17,38,5,32,37,33,25,6,28,9,4,12,11,23,13,14,19,16,10,24,22,15,3,31/E:(3,4)(9,10)(12,13)/rA:39cCCOCCCCCCOCCCCONCCNCCOCOCCCCCCOCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s6;s11;d12;s13;d14;s11s14;s16;s17;s18;s19;s19;s13;s12;d23;s23;s25;d26;s27;d28;d25s29;s28;s31;s32;s33;d34;s35;d36;d33s37;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H34N2O6 |
All Atoms: | 39 |
Heavy Atoms: | 39 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.1931 |
Area: | 822.091 |
Solvation: | -8.35917 |
Coulombic: | -79.4002 |
Bond Count [?]
All: | 42 |
Single: | 30 |
Double: | 12 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 530.612 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 5.05 |
LogP (Chemaxon): | 1.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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