Chemical ID: 7023125

CCCCCOc1ccc(cc1)C2C(=C(C(=O)N2CCCN3CCOCC3)O)C(=O)c4ccc(cc4)OCC
Chemical ID:
7023125
Name [?]:
4-(4-ethoxybenzoyl)-3-hydroxy-1-(3-morpholinopropyl)-5-(4-pentoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCCOc1ccc(cc1)C2C(=C(C(=O)N2CCCN3CCOCC3)O)C(=O)c4ccc(cc4)OCC
InChi [?]:
InChI=1/C31H40N2O6/c1-3-5-6-20-39-26-12-8-23(9-13-26)28-27(29(34)24-10-14-25(15-11-24)38-4-2)30(35)31(36)33(28)17-7-16-32-18-21-37-22-19-32/h8-15,28,35H,3-7,16-22H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,39,2,38,3,4,20,9,11,32,36,8,12,33,35,21,19,23,27,5,24,26,10,31,34,7,14,13,29,15,16,22,18,30,28,17,25,37,6/E:(8,9)(10,11)(12,13)(14,15)(18,19)(21,22)/rA:39cCCCCCOCCCCCCCCCCONCCCNCCOCCOCOCCCCCCOCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s10;s13;d14;s15;d16;s13s16;s18;s19;s20;s21;s22;s23;s24;s25;s22s26;s15;s14;d29;s29;s31;d32;s33;d34;d31s35;s34;s37;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C31H40N2O6
All Atoms:79
Heavy Atoms:39
Chiral Atoms:1
ZAP Information [?]
Total:13.25
Area:854.124
Solvation:-8.1031
Coulombic:-71.3322
Bond Count [?]
All:42
Single:33
Double:9
Rotors:14
Chiral:0
Rigid Segments:10
Chemical Properties
Molecular Weight:536.659
H-Bond Donors:1
H-Bond Acceptors:8
XLogP:5.18
LogP (Chemaxon):1.47

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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