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Chemical ID: 7017716
Chemical ID:
7017716
Name [?]:
4-(3-butoxybenzoyl)-1-(3-diethylaminopropyl)-3-hydroxy-5-(4-hydroxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)O)CCCN(CC)CC)O
InChi [?]:
InChI=1/C28H36N2O5/c1-4-7-18-35-23-11-8-10-21(19-23)26(32)24-25(20-12-14-22(31)15-13-20)30(28(34)27(24)33)17-9-16-29(5-2)6-3/h8,10-15,19,25,31,33H,4-7,9,16-18H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,32,34,2,31,33,3,8,28,9,7,21,25,22,24,29,27,4,11,20,10,23,6,14,19,12,15,16,30,18,26,13,35,17,5/E:(2,3)(5,6)(12,13)(14,15)/rA:35cCCCCOCCCCCCCOCCCONCCCCCCCOCCCNCCCCO/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;s23;s18;s27;s28;s29;s30;s31;s30;s33;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H36N2O5 |
All Atoms: | 71 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.0532 |
Area: | 785.6 |
Solvation: | -6.58675 |
Coulombic: | -71.8196 |
Bond Count [?]
All: | 37 |
Single: | 28 |
Double: | 9 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 480.596 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 5.11 |
LogP (Chemaxon): | 0.68 |
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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