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Chemical ID: 7019784
Chemical ID:
7019784
Name [?]:
1-benzyl-5-(4-butoxyphenyl)-4-(2,5-dimethylbenzoyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1ccc(cc1)C2C(=C(C(=O)N2Cc3ccccc3)O)C(=O)c4cc(ccc4C)C
InChi [?]:
InChI=1/C30H31NO4/c1-4-5-17-35-24-15-13-23(14-16-24)27-26(28(32)25-18-20(2)11-12-21(25)3)29(33)30(34)31(27)19-22-9-7-6-8-10-22/h6-16,18,27,33H,4-5,17,19H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,35,34,2,3,22,21,23,20,24,31,32,8,10,7,11,4,29,18,30,33,19,9,6,28,13,12,26,14,15,17,27,25,16,5/E:(7,8)(9,10)(13,14)(15,16)/rA:35cCCCCOCCCCCCCCCCONCCCCCCCOCOCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;s12;d13;s14;d15;s12s15;s17;s18;s19;d20;s21;d22;d19s23;s14;s13;d26;s26;s28;d29;s30;d31;d28s32;s33;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H31NO4 |
All Atoms: | 66 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.0886 |
Area: | 693.042 |
Solvation: | -5.23745 |
Coulombic: | -53.4504 |
Bond Count [?]
All: | 38 |
Single: | 26 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 469.571 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 7.05 |
LogP (Chemaxon): | 5.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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