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Chemical ID: 7017706
Chemical ID:
7017706
Name [?]:
4-(3-butoxybenzoyl)-1-(3-diethylaminopropyl)-3-hydroxy-5-phenyl-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccccc3)CCCN(CC)CC)O
InChi [?]:
InChI=1/C28H36N2O4/c1-4-7-19-34-23-16-11-15-22(20-23)26(31)24-25(21-13-9-8-10-14-21)30(28(33)27(24)32)18-12-17-29(5-2)6-3/h8-11,13-16,20,25,32H,4-7,12,17-19H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,31,33,2,30,32,3,23,22,24,8,27,21,25,9,7,28,26,4,11,20,10,6,14,19,12,15,16,29,18,13,34,17,5/E:(2,3)(5,6)(9,10)(13,14)/rA:34cCCCCOCCCCCCCOCCCONCCCCCCCCCCNCCCCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s10;d12;s12;d14;s15;d16;s16;s14s18;s19;s20;d21;s22;d23;d20s24;s18;s26;s27;s28;s29;s30;s29;s32;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H36N2O4 |
All Atoms: | 70 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.7025 |
Area: | 768.092 |
Solvation: | -5.49979 |
Coulombic: | -57.0793 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 464.597 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.52 |
LogP (Chemaxon): | 0.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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