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Chemical ID: 5292382
Chemical ID:
5292382
Name [?]:
1-(3-dimethylaminopropyl)-5-(3-ethoxy-4-hydroxy-phenyl)-3-hydroxy-4-(4-isopropoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1cc(ccc1O)C2C(=C(C(=O)N2CCCN(C)C)O)C(=O)c3ccc(cc3)OC(C)C
InChi [?]:
InChI=1/C27H34N2O6/c1-6-34-22-16-19(10-13-21(22)30)24-23(26(32)27(33)29(24)15-7-14-28(4)5)25(31)18-8-11-20(12-9-18)35-17(2)3/h8-13,16-17,24,30,32H,6-7,14-15H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,34,35,21,22,2,18,27,31,7,28,30,8,19,17,5,33,26,6,29,9,4,12,11,24,13,14,20,16,10,25,23,15,3,32/E:(2,3)(4,5)(8,9)(11,12)/rA:35cCCOCCCCCCOCCCCONCCCNCCOCOCCCCCCOCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s6;s11;d12;s13;d14;s11s14;s16;s17;s18;s19;s20;s20;s13;s12;d24;s24;s26;d27;s28;d29;d26s30;s29;s32;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H34N2O6 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.7896 |
Area: | 751.541 |
Solvation: | -7.99896 |
Coulombic: | -77.8515 |
Bond Count [?]
All: | 37 |
Single: | 28 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 482.569 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 4.14 |
LogP (Chemaxon): | -0.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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