Chemical ID: 7023255

CCCCOc1ccc(cc1)C2C(=C(C(=O)N2CCN3CCOCC3)O)C(=O)c4ccc(c(c4)C)OCC=C
Chemical ID:
7023255
Name [?]:
4-(4-allyloxy-3-methyl-benzoyl)-5-(4-butoxyphenyl)-3-hydroxy-1-(2-morpholinoethyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1ccc(cc1)C2C(=C(C(=O)N2CCN3CCOCC3)O)C(=O)c4ccc(c(c4)C)OCC=C
InChi [?]:
InChI=1/C31H38N2O6/c1-4-6-18-38-25-10-7-23(8-11-25)28-27(29(34)24-9-12-26(22(3)21-24)39-17-5-2)30(35)31(36)33(28)14-13-32-15-19-37-20-16-32/h5,7-12,21,28,35H,2,4,6,13-20H2,1,3H3
InChi Info:
AuxInfo=1/0/N:1,39,35,2,38,3,8,10,30,7,11,31,19,18,21,25,37,4,22,24,34,33,9,29,6,32,13,12,27,14,15,20,17,28,26,16,23,5,36/E:(7,8)(10,11)(15,16)(19,20)/rA:39cCCCCOCCCCCCCCCCONCCNCCOCCOCOCCCCCCCOCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;s12;d13;s14;d15;s12s15;s17;s18;s19;s20;s21;s22;s23;s20s24;s14;s13;d27;s27;s29;d30;s31;d32;d29s33;s33;s32;s36;s37;d38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C31H38N2O6
All Atoms:77
Heavy Atoms:39
Chiral Atoms:1
ZAP Information [?]
Total:12.908
Area:842.232
Solvation:-8.14781
Coulombic:-72.6005
Bond Count [?]
All:42
Single:32
Double:10
Rotors:13
Chiral:0
Rigid Segments:10
Chemical Properties
Molecular Weight:534.643
H-Bond Donors:1
H-Bond Acceptors:8
XLogP:4.67
LogP (Chemaxon):2.39

Name Annotations

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Descriptor Annotations

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