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Chemical ID: 6614955
Chemical ID:
6614955
Name [?]:
4-(4-butoxybenzoyl)-1-(3-diethylaminopropyl)-3-hydroxy-5-(4-tert-butylphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C(C)(C)C)CCCN(CC)CC)O
InChi [?]:
InChI=1/C32H44N2O4/c1-7-10-22-38-26-18-14-24(15-19-26)29(35)27-28(23-12-16-25(17-13-23)32(4,5)6)34(31(37)30(27)36)21-11-20-33(8-2)9-3/h12-19,28,36H,7-11,20-22H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,35,37,27,28,29,2,34,36,3,31,21,25,8,10,22,24,7,11,32,30,4,20,9,23,6,14,19,12,15,16,26,33,18,13,38,17,5/E:(2,3)(4,5,6)(8,9)(12,13)(14,15)(16,17)(18,19)/rA:38cCCCCOCCCCCCCOCCCONCCCCCCCCCCCCCCNCCCCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;d14;s15;d16;s16;s14s18;s19;s20;d21;s22;d23;d20s24;s23;s26;s26;s26;s18;s30;s31;s32;s33;s34;s33;s36;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C32H44N2O4 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 16.0792 |
Area: | 849.482 |
Solvation: | -5.15785 |
Coulombic: | -58.0499 |
Bond Count [?]
All: | 40 |
Single: | 31 |
Double: | 9 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 520.703 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 7.34 |
LogP (Chemaxon): | 2.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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