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Chemical ID: 7015464
Chemical ID:
7015464
Name [?]:
1-(2-dimethylaminoethyl)-5-(3-ethoxy-4-hydroxy-phenyl)-3-hydroxy-4-(3-propoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OCC)O)CCN(C)C)O
InChi [?]:
InChI=1/C26H32N2O6/c1-5-14-34-19-9-7-8-18(15-19)24(30)22-23(17-10-11-20(29)21(16-17)33-6-2)28(13-12-27(3)4)26(32)25(22)31/h7-11,15-16,23,29,31H,5-6,12-14H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,27,32,33,2,26,7,8,6,20,21,30,29,3,10,24,19,9,5,22,23,13,18,11,14,15,31,17,28,12,34,16,25,4/E:(3,4)/rA:34cCCCOCCCCCCCOCCCONCCCCCCCOCCOCCNCCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s23;s25;s26;s22;s17;s29;s30;s31;s31;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H32N2O6 |
All Atoms: | 66 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.2267 |
Area: | 737.596 |
Solvation: | -8.2132 |
Coulombic: | -77.9207 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 468.542 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 3.68 |
LogP (Chemaxon): | 0.05 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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