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Chemical ID: 7023255
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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Experimental Annotations
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Descriptor Annotations
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