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Chemical ID: 7034639
Chemical ID:
7034639
Name [?]:
4-benzoyl-1-(3-diethylaminopropyl)-3-hydroxy-5-(3-pentoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCCOc1cccc(c1)C2C(=C(C(=O)N2CCCN(CC)CC)O)C(=O)c3ccccc3
InChi [?]:
InChI=1/C29H38N2O4/c1-4-7-11-20-35-24-17-12-16-23(21-24)26-25(27(32)22-14-9-8-10-15-22)28(33)29(34)31(26)19-13-18-30(5-2)6-3/h8-10,12,14-17,21,26,33H,4-7,11,13,18-20H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,24,26,2,23,25,3,33,32,34,4,9,20,31,35,10,8,21,19,5,12,30,11,7,14,13,28,15,16,22,18,29,27,17,6/E:(2,3)(5,6)(9,10)(14,15)/rA:35cCCCCCOCCCCCCCCCCONCCCNCCCCOCOCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s11;s13;d14;s15;d16;s13s16;s18;s19;s20;s21;s22;s23;s22;s25;s15;s14;d28;s28;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H38N2O4 |
All Atoms: | 73 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.7362 |
Area: | 797.791 |
Solvation: | -5.20853 |
Coulombic: | -57.8045 |
Bond Count [?]
All: | 37 |
Single: | 28 |
Double: | 9 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 478.623 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 6.09 |
LogP (Chemaxon): | 1.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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