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Chemical ID: 7015461
Chemical ID:
7015461
Name [?]:
5-(3,4-dimethoxyphenyl)-1-(2-dimethylaminoethyl)-3-hydroxy-4-(3-propoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OC)OC)CCN(C)C)O
InChi [?]:
InChI=1/C26H32N2O6/c1-6-14-34-19-9-7-8-18(15-19)24(29)22-23(17-10-11-20(32-4)21(16-17)33-5)28(13-12-27(2)3)26(31)25(22)30/h7-11,15-16,23,30H,6,12-14H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,32,33,28,26,2,7,8,6,20,21,30,29,3,10,24,19,9,5,22,23,13,18,11,14,15,31,17,12,34,16,27,25,4/E:(2,3)/rA:34cCCCOCCCCCCCOCCCONCCCCCCCOCOCCCNCCO/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;s22;s27;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: | 9.13992 |
Area: | 731.253 |
Solvation: | -9.14142 |
Coulombic: | -68.5301 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 468.542 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 3.31 |
LogP (Chemaxon): | -0.26 |
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
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