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Chemical ID: 7061359
Chemical ID:
7061359
Name [?]:
5-(4-hexoxyphenyl)-3-hydroxy-1-(2-morpholinoethyl)-4-(4-pyridylcarbonyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCCCOc1ccc(cc1)C2C(=C(C(=O)N2CCN3CCOCC3)O)C(=O)c4ccncc4
InChi [?]:
InChI=1/C28H35N3O5/c1-2-3-4-5-18-36-23-8-6-21(7-9-23)25-24(26(32)22-10-12-29-13-11-22)27(33)28(34)31(25)15-14-30-16-19-35-20-17-30/h6-13,25,33H,2-5,14-20H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,4,5,10,12,9,13,32,36,33,35,21,20,23,27,6,24,26,11,31,8,15,14,29,16,17,34,22,19,30,28,18,25,7/E:(6,7)(8,9)(10,11)(12,13)(16,17)(19,20)/rA:36cCCCCCCOCCCCCCCCCCONCCNCCOCCOCOCCCNCC/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s10;d11;d8s12;s11;s14;d15;s16;d17;s14s17;s19;s20;s21;s22;s23;s24;s25;s22s26;s16;s15;d29;s29;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H35N3O5 |
All Atoms: | 71 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.2092 |
Area: | 785.638 |
Solvation: | -7.43174 |
Coulombic: | -67.769 |
Bond Count [?]
All: | 39 |
Single: | 30 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 493.595 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.8 |
LogP (Chemaxon): | 0.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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