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Chemical ID: 7022752
Chemical ID:
7022752
Name [?]:
5-(4-butoxy-3-methoxy-phenyl)-1-(2-dimethylaminoethyl)-3-hydroxy-4-(4-isopropoxy-2-methyl-benzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1ccc(cc1OC)C2C(=C(C(=O)N2CCN(C)C)O)C(=O)c3ccc(cc3C)OC(C)C
InChi [?]:
InChI=1/C30H40N2O6/c1-8-9-16-37-24-13-10-21(18-25(24)36-7)27-26(29(34)30(35)32(27)15-14-31(5)6)28(33)23-12-11-22(17-20(23)4)38-19(2)3/h10-13,17-19,27,34H,8-9,14-16H2,1-7H3
InChi Info:
AuxInfo=1/0/N:1,37,38,34,23,24,13,2,3,8,30,29,7,21,20,4,32,10,36,33,9,31,28,6,11,15,14,26,16,17,22,19,27,25,18,12,5,35/E:(2,3)(5,6)/rA:38cCCCCOCCCCCCOCCCCCONCCNCCOCOCCCCCCCOCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;s9;s14;d15;s16;d17;s14s17;s19;s20;s21;s22;s22;s16;s15;d26;s26;s28;d29;s30;d31;d28s32;s33;s31;s35;s36;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H40N2O6 |
All Atoms: | 78 |
Heavy Atoms: | 38 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.0223 |
Area: | 800.458 |
Solvation: | -7.98914 |
Coulombic: | -70.5065 |
Bond Count [?]
All: | 40 |
Single: | 31 |
Double: | 9 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 524.648 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 5.2 |
LogP (Chemaxon): | 1.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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