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Chemical ID: 7015516
Chemical ID:
7015516
Name [?]:
4-(3-butoxybenzoyl)-1-(2-dimethylaminoethyl)-3-hydroxy-5-(4-pentoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCCOc1ccc(cc1)C2C(=C(C(=O)N2CCN(C)C)O)C(=O)c3cccc(c3)OCCCC
InChi [?]:
InChI=1/C30H40N2O5/c1-5-7-9-20-36-24-15-13-22(14-16-24)27-26(29(34)30(35)32(27)18-17-31(3)4)28(33)23-11-10-12-25(21-23)37-19-8-6-2/h10-16,21,27,34H,5-9,17-20H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,37,22,23,2,36,3,35,4,29,28,30,9,11,8,12,20,19,34,5,32,10,27,7,31,14,13,25,15,16,21,18,26,24,17,6,33/E:(3,4)(13,14)(15,16)/rA:37cCCCCCOCCCCCCCCCCONCCNCCOCOCCCCCCOCCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s10;s13;d14;s15;d16;s13s16;s18;s19;s20;s21;s21;s15;s14;d25;s25;s27;d28;s29;d30;d27s31;s31;s33;s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H40N2O5 |
All Atoms: | 77 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.2414 |
Area: | 837.28 |
Solvation: | -6.69065 |
Coulombic: | -64.3425 |
Bond Count [?]
All: | 39 |
Single: | 30 |
Double: | 9 |
Rotors: | 15 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 508.649 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 6.15 |
LogP (Chemaxon): | 2.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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