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Chemical ID: 4825633
Chemical ID:
4825633
Name [?]:
4-(4-butoxy-3-methyl-benzoyl)-1-(3-dimethylaminopropyl)-5-(4-ethoxy-3-methoxy-phenyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1ccc(cc1C)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OC)OCC)CCCN(C)C)O
InChi [?]:
InChI=1/C30H40N2O6/c1-7-9-17-38-23-13-12-22(18-20(23)3)28(33)26-27(21-11-14-24(37-8-2)25(19-21)36-6)32(30(35)29(26)34)16-10-15-31(4)5/h11-14,18-19,27,34H,7-10,15-17H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,31,12,36,37,28,2,30,3,33,22,8,7,23,34,32,4,10,26,11,21,9,6,24,25,15,20,13,16,17,35,19,14,38,18,27,29,5/E:(4,5)/rA:38cCCCCOCCCCCCCCOCCCONCCCCCCCOCOCCCCCNCCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s9;d13;s13;d15;s16;d17;s17;s15s19;s20;s21;d22;s23;d24;d21s25;s25;s27;s24;s29;s30;s19;s32;s33;s34;s35;s35;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H40N2O6 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.8268 |
Area: | 836.622 |
Solvation: | -9.08879 |
Coulombic: | -68.941 |
Bond Count [?]
All: | 40 |
Single: | 31 |
Double: | 9 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 524.648 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 4.89 |
LogP (Chemaxon): | 0.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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