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Chemical ID: 4126789
Chemical ID:
4126789
Name [?]:
4-(4-butoxy-3-methyl-benzoyl)-1-(2-diethylaminoethyl)-5-(4-ethylphenyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1ccc(cc1C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)CC)CCN(CC)CC)O
InChi [?]:
InChI=1/C30H40N2O4/c1-6-10-19-36-25-16-15-24(20-21(25)5)28(33)26-27(23-13-11-22(7-2)12-14-23)32(30(35)29(26)34)18-17-31(8-3)9-4/h11-16,20,27,34H,6-10,17-19H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,28,33,35,12,2,27,32,34,3,23,25,22,26,8,7,30,29,4,10,11,24,21,9,6,15,20,13,16,17,31,19,14,36,18,5/E:(3,4)(8,9)(11,12)(13,14)/rA:36cCCCCOCCCCCCCCOCCCONCCCCCCCCCCCNCCCCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s9;d13;s13;d15;s16;d17;s17;s15s19;s20;s21;d22;s23;d24;d21s25;s24;s27;s19;s29;s30;s31;s32;s31;s34;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H40N2O4 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.9684 |
Area: | 807.401 |
Solvation: | -5.21662 |
Coulombic: | -57.3735 |
Bond Count [?]
All: | 38 |
Single: | 29 |
Double: | 9 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 492.65 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 6.29 |
LogP (Chemaxon): | 2.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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