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Chemical ID: 4823179
Chemical ID:
4823179
Name [?]:
4-(4-butoxy-3-methyl-benzoyl)-1-(2-dimethylaminoethyl)-3-hydroxy-5-(4-nitrophenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1ccc(cc1C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)[N+](=O)[O-])CCN(C)C)O
InChi [?]:
InChI=1/C26H31N3O6/c1-5-6-15-35-21-12-9-19(16-17(21)2)24(30)22-23(18-7-10-20(11-8-18)29(33)34)28(14-13-27(3)4)26(32)25(22)31/h7-12,16,23,31H,5-6,13-15H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,12,33,34,2,3,22,26,8,23,25,7,31,30,4,10,11,21,9,24,6,15,20,13,16,17,32,19,27,14,35,18,28,29,5/E:(3,4)(7,8)(10,11)(33,34)/CRV:29.5/rA:35cCCCCOCCCCCCCCOCCCONCCCCCCCN+OO-CCNCCO/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;d27;s27;s19;s30;s31;s32;s32;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H31N3O6 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.03633 |
Area: | 762.454 |
Solvation: | -11.025 |
Coulombic: | -67.1969 |
Bond Count [?]
All: | 37 |
Single: | 27 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 481.541 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 4.31 |
LogP (Chemaxon): | 1.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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