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Chemical ID: 7015064
Chemical ID:
7015064
Name [?]:
4-(3-butoxybenzoyl)-1-(3-dimethylaminopropyl)-3-hydroxy-5-(4-pentoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCCOc1ccc(cc1)C2C(=C(C(=O)N2CCCN(C)C)O)C(=O)c3cccc(c3)OCCCC
InChi [?]:
InChI=1/C31H42N2O5/c1-5-7-9-21-37-25-16-14-23(15-17-25)28-27(30(35)31(36)33(28)19-11-18-32(3)4)29(34)24-12-10-13-26(22-24)38-20-8-6-2/h10,12-17,22,28,35H,5-9,11,18-21H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,38,23,24,2,37,3,36,4,30,20,29,31,9,11,8,12,21,19,35,5,33,10,28,7,32,14,13,26,15,16,22,18,27,25,17,6,34/E:(3,4)(14,15)(16,17)/rA:38cCCCCCOCCCCCCCCCCONCCCNCCOCOCCCCCCOCCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s10;s13;d14;s15;d16;s13s16;s18;s19;s20;s21;s22;s22;s15;s14;d26;s26;s28;d29;s30;d31;d28s32;s32;s34;s35;s36;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H42N2O5 |
All Atoms: | 80 |
Heavy Atoms: | 38 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.9052 |
Area: | 865.754 |
Solvation: | -6.73869 |
Coulombic: | -64.2767 |
Bond Count [?]
All: | 40 |
Single: | 31 |
Double: | 9 |
Rotors: | 16 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 522.676 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 6.51 |
LogP (Chemaxon): | 1.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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