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Chemical ID: 7015652
Chemical ID:
7015652
Name [?]:
4-(3-butoxybenzoyl)-3-hydroxy-1-(3-morpholinopropyl)-5-(3-pyridyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3cccnc3)CCCN4CCOCC4)O
InChi [?]:
InChI=1/C27H33N3O5/c1-2-3-15-35-22-9-4-7-20(18-22)25(31)23-24(21-8-5-10-28-19-21)30(27(33)26(23)32)12-6-11-29-13-16-34-17-14-29/h4-5,7-10,18-19,24,32H,2-3,6,11-17H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,8,22,27,9,21,7,23,28,26,30,34,4,31,33,11,25,10,20,6,14,19,12,15,16,24,29,18,13,35,17,32,5/E:(13,14)(16,17)/rA:35cCCCCOCCCCCCCOCCCONCCCCCNCCCCNCCOCCO/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;s31;s32;s29s33;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H33N3O5 |
All Atoms: | 68 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.3083 |
Area: | 759.972 |
Solvation: | -7.69096 |
Coulombic: | -66.9978 |
Bond Count [?]
All: | 38 |
Single: | 29 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 479.568 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.02 |
LogP (Chemaxon): | -0.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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