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Chemical ID: 7022832
Chemical ID:
7022832
Name [?]:
1-(2-dimethylaminoethyl)-3-hydroxy-4-(4-isopropoxy-2-methyl-benzoyl)-5-(3-methoxy-4-pentoxy-phenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCCOc1ccc(cc1OC)C2C(=C(C(=O)N2CCN(C)C)O)C(=O)c3ccc(cc3C)OC(C)C
InChi [?]:
InChI=1/C31H42N2O6/c1-8-9-10-17-38-25-14-11-22(19-26(25)37-7)28-27(30(35)31(36)33(28)16-15-32(5)6)29(34)24-13-12-23(18-21(24)4)39-20(2)3/h11-14,18-20,28,35H,8-10,15-17H2,1-7H3
InChi Info:
AuxInfo=1/0/N:1,38,39,35,24,25,14,2,3,4,9,31,30,8,22,21,5,33,11,37,34,10,32,29,7,12,16,15,27,17,18,23,20,28,26,19,13,6,36/E:(2,3)(5,6)/rA:39cCCCCCOCCCCCCOCCCCCONCCNCCOCOCCCCCCCOCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;s13;s10;s15;d16;s17;d18;s15s18;s20;s21;s22;s23;s23;s17;s16;d27;s27;s29;d30;s31;d32;d29s33;s34;s32;s36;s37;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H42N2O6 |
All Atoms: | 81 |
Heavy Atoms: | 39 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.7222 |
Area: | 828.082 |
Solvation: | -7.97985 |
Coulombic: | -70.8113 |
Bond Count [?]
All: | 41 |
Single: | 32 |
Double: | 9 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 538.675 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 5.77 |
LogP (Chemaxon): | 1.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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